# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ClNO3_1
_database_code_depnum_ccdc_archive 'CCDC 1536477'
_audit_update_record             
;
2017-03-07 deposited with the CCDC.
2018-01-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            
nitro-nitrito-pentaammine-Co(III)-chloride-nitrate
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Cl Co H15 N7 O5'
_chemical_formula_weight         287.57

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Cl Cl 0.0549 0.0527 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.2140 0.3544 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0006 0.0010 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0018 0.0018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x, y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z-1/2'
'x, -y-1/2, z'

_cell_length_a                   14.6048(15)
_cell_length_b                   7.4486(4)
_cell_length_c                   9.5237(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1036.05(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    526
_cell_measurement_theta_min      2.0080
_cell_measurement_theta_max      16.1950

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.844
_exptl_crystal_F_000             592
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.01
_exptl_absorpt_coefficient_mu    0.427
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.68176
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      295(2)
_diffrn_radiation_wavelength     0.4109
_diffrn_radiation_type           ?
_diffrn_source                   synchrotron
_diffrn_measurement_device_type  '1-circle goniometer'
_diffrn_measurement_method       ω-scan
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            3398
_diffrn_reflns_av_unetI/netI     0.0445
_diffrn_reflns_av_R_equivalents  0.0430
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         2.007
_diffrn_reflns_theta_max         14.875
_diffrn_reflns_theta_full        14.273
_diffrn_measured_fraction_theta_max 0.917
_diffrn_measured_fraction_theta_full 0.932
_diffrn_reflns_Laue_measured_fraction_max 0.917
_diffrn_reflns_Laue_measured_fraction_full 0.932
_diffrn_reflns_point_group_measured_fraction_max 0.917
_diffrn_reflns_point_group_measured_fraction_full 0.932
_reflns_number_total             1050
_reflns_number_gt                820
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0384P)²+1.2212P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         1050
_refine_ls_number_parameters     95
_refine_ls_number_restraints     90
_refine_ls_R_factor_all          0.0573
_refine_ls_R_factor_gt           0.0424
_refine_ls_wR_factor_ref         0.1197
_refine_ls_wR_factor_gt          0.0977
_refine_ls_goodness_of_fit_ref   1.187
_refine_ls_restrained_S_all      1.153
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl 0.35076(11) 0.250000 0.51355(14) 0.0424(4) Uani 1 2 d S T P . .
Co1 Co 0.13431(5) 0.250000 0.79101(7) 0.0329(3) Uani 1 2 d S T P . .
N1 N 0.1235(3) 0.250000 0.5867(5) 0.0386(11) Uani 1 2 d S T P A .
H1A H 0.064555 0.250000 0.562828 0.046 Uiso 0.5 2 calc R U P . .
H1B H 0.150452 0.347559 0.552103 0.046 Uiso 0.25 1 calc R U P . .
H1C H 0.150452 0.152441 0.552102 0.046 Uiso 0.25 1 calc R U P . .
H1D H 0.179084 0.250000 0.548527 0.046 Uiso 0.5 2 calc R U P . .
H1E H 0.093187 0.152441 0.559253 0.046 Uiso 0.25 1 calc R U P . .
H1F H 0.093187 0.347559 0.559253 0.046 Uiso 0.25 1 calc R U P . .
N2 N 0.0400(3) 0.0651(4) 0.8117(4) 0.0437(8) Uani 1 1 d . . . . .
H2A H 0.014806 0.042732 0.728420 0.052 Uiso 0.5 1 calc R U P . .
H2B H 0.065281 -0.034908 0.845079 0.052 Uiso 0.5 1 calc R U P . .
H2C H -0.002863 0.103395 0.870908 0.052 Uiso 0.5 1 calc R U P . .
H2D H 0.036677 0.031414 0.901185 0.052 Uiso 0.5 1 calc R U P . .
H2E H -0.013798 0.109054 0.784526 0.052 Uiso 0.5 1 calc R U P . .
H2F H 0.054346 -0.029249 0.758697 0.052 Uiso 0.5 1 calc R U P . .
N3 N 0.2273(3) 0.0616(4) 0.7759(3) 0.0428(8) Uani 1 1 d . . . . .
H3A H 0.231340 0.025375 0.687041 0.051 Uiso 0.5 1 calc R U P . .
H3B H 0.281185 0.104638 0.803670 0.051 Uiso 0.5 1 calc R U P . .
H3C H 0.211640 -0.030793 0.830029 0.051 Uiso 0.5 1 calc R U P . .
H3D H 0.251437 0.040772 0.860119 0.051 Uiso 0.5 1 calc R U P . .
H3E H 0.201592 -0.038491 0.743490 0.051 Uiso 0.5 1 calc R U P . .
H3F H 0.271136 0.096940 0.717130 0.051 Uiso 0.5 1 calc R U P . .
N5 N 0.4050(4) 0.250000 1.0084(5) 0.0433(12) Uani 1 2 d S T P . .
O3 O 0.4087(3) 0.1060(4) 0.9436(3) 0.0618(10) Uani 1 1 d . . . . .
O4 O 0.3959(5) 0.250000 1.1382(5) 0.0816(18) Uani 1 2 d S T P . .
O1A O 0.1654(7) 0.250000 0.9841(12) 0.047(2) Uani 0.623(9) 2 d DS TU P A 1
O2A O 0.1296(5) 0.250000 1.1985(6) 0.0530(19) Uani 0.623(9) 2 d DS TU P A 1
N4A N 0.1039(10) 0.250000 1.0774(14) 0.056(2) Uani 0.623(9) 2 d DS TU P A 1
O1B O 0.2218(9) 0.250000 1.0445(12) 0.055(2) Uani 0.377(9) 2 d DS TU P A 2
O2B O 0.0756(10) 0.250000 1.0678(19) 0.054(3) Uani 0.377(9) 2 d DS TU P A 2
N4B N 0.1447(14) 0.250000 0.996(3) 0.051(3) Uani 0.377(9) 2 d DS TU P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O1A 1.894(11) . ?
Co1 N1 1.952(4) . ?
Co1 N2 1.957(3) . ?
Co1 N2 1.957(3) 8_565 ?
Co1 N4B 1.96(3) . ?
Co1 N3 1.958(3) . ?
Co1 N3 1.958(3) 8_565 ?
N5 O3 1.239(4) 8_565 ?
N5 O3 1.239(4) . ?
N5 O4 1.243(7) . ?
O1A N4A 1.264(13) . ?
O2A N4A 1.214(13) . ?
O1B N4B 1.217(18) . ?
O2B N4B 1.220(16) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1A Co1 N1 170.8(4) . . ?
O1A Co1 N2 94.1(3) . . ?
N1 Co1 N2 92.47(15) . . ?
O1A Co1 N2 94.1(2) . 8_565 ?
N1 Co1 N2 92.47(15) . 8_565 ?
N2 Co1 N2 89.4(2) . 8_565 ?
N1 Co1 N4B 179.8(6) . . ?
N2 Co1 N4B 87.4(4) . . ?
N2 Co1 N4B 87.4(4) 8_565 . ?
O1A Co1 N3 84.6(2) . . ?
N1 Co1 N3 89.02(14) . . ?
N2 Co1 N3 89.49(16) . . ?
N2 Co1 N3 178.20(14) 8_565 . ?
N4B Co1 N3 91.1(4) . . ?
O1A Co1 N3 84.6(2) . 8_565 ?
N1 Co1 N3 89.02(14) . 8_565 ?
N2 Co1 N3 178.20(14) . 8_565 ?
N2 Co1 N3 89.49(16) 8_565 8_565 ?
N3 Co1 N3 91.6(2) . 8_565 ?
O3 N5 O3 119.9(5) 8_565 . ?
O3 N5 O4 120.0(2) 8_565 . ?
O3 N5 O4 120.0(2) . . ?
N4A O1A Co1 120.8(9) . . ?
O2A N4A O1A 116.6(12) . . ?
O1B N4B O2B 124(2) . . ?
O1B N4B Co1 116.8(15) . . ?
O2B N4B Co1 119.6(16) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2 Co1 O1A N4A -44.86(11) . . . . ?
N2 Co1 O1A N4A 44.86(11) 8_565 . . . ?
N3 Co1 O1A N4A -133.96(11) . . . . ?
N3 Co1 O1A N4A 133.96(11) 8_565 . . . ?
Co1 O1A N4A O2A 180.000(2) . . . . ?

_refine_diff_density_max         0.517
_refine_diff_density_min         -0.514
_refine_diff_density_rms         0.090

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ClNO3_7
_database_code_depnum_ccdc_archive 'CCDC 1536483'
_audit_update_record             
;
2017-03-07 deposited with the CCDC.
2018-01-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            
nitro-nitrito-pentaammine-Co(III)-chloride-nitrate
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Cl Co H15 N7 O5'
_chemical_formula_weight         287.57

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Cl Cl 0.0549 0.0527 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.2140 0.3544 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0006 0.0010 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0018 0.0018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x, y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z-1/2'
'x, -y-1/2, z'

_cell_length_a                   14.7295(11)
_cell_length_b                   7.3639(3)
_cell_length_c                   9.5828(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1039.42(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    705
_cell_measurement_theta_min      2.0130
_cell_measurement_theta_max      16.2260

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.838
_exptl_crystal_F_000             592
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.01
_exptl_absorpt_coefficient_mu    0.426
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.19694
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      295(2)
_diffrn_radiation_wavelength     0.4109
_diffrn_radiation_type           ?
_diffrn_source                   synchrotron
_diffrn_measurement_device_type  '1-circle goniometer'
_diffrn_measurement_method       ω-scan
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            4487
_diffrn_reflns_av_unetI/netI     0.0452
_diffrn_reflns_av_R_equivalents  0.0548
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         2.016
_diffrn_reflns_theta_max         14.878
_diffrn_reflns_theta_full        14.273
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             1125
_reflns_number_gt                841
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0596P)²+2.5316P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         1125
_refine_ls_number_parameters     95
_refine_ls_number_restraints     90
_refine_ls_R_factor_all          0.0676
_refine_ls_R_factor_gt           0.0497
_refine_ls_wR_factor_ref         0.1486
_refine_ls_wR_factor_gt          0.1216
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_restrained_S_all      1.084
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl 0.34911(12) 0.250000 0.51673(17) 0.0396(4) Uani 1 2 d S T P . .
Co1 Co 0.13344(6) 0.250000 0.79374(8) 0.0304(3) Uani 1 2 d S T P . .
N1 N 0.1239(4) 0.250000 0.5901(5) 0.0339(12) Uani 1 2 d S T P A .
H1A H 0.065594 0.250000 0.565581 0.041 Uiso 0.5 2 calc R U P . .
H1B H 0.150823 0.348681 0.556115 0.041 Uiso 0.25 1 calc R U P . .
H1C H 0.150823 0.151319 0.556115 0.041 Uiso 0.25 1 calc R U P . .
H1D H 0.179233 0.250000 0.552960 0.041 Uiso 0.5 2 calc R U P . .
H1E H 0.094004 0.151319 0.562425 0.041 Uiso 0.25 1 calc R U P . .
H1F H 0.094004 0.348681 0.562426 0.041 Uiso 0.25 1 calc R U P . .
N2 N 0.0396(3) 0.0632(5) 0.8125(4) 0.0398(9) Uani 1 1 d . . . . .
H2A H 0.014823 0.041487 0.729425 0.048 Uiso 0.5 1 calc R U P . .
H2B H 0.064387 -0.038432 0.845297 0.048 Uiso 0.5 1 calc R U P . .
H2C H -0.003081 0.101567 0.871245 0.048 Uiso 0.5 1 calc R U P . .
H2D H 0.035930 0.028262 0.901220 0.048 Uiso 0.5 1 calc R U P . .
H2E H -0.013634 0.108180 0.785348 0.048 Uiso 0.5 1 calc R U P . .
H2F H 0.053834 -0.031819 0.759399 0.048 Uiso 0.5 1 calc R U P . .
N3 N 0.2261(3) 0.0598(5) 0.7797(4) 0.0389(9) Uani 1 1 d . . . . .
H3A H 0.230349 0.022626 0.691560 0.047 Uiso 0.5 1 calc R U P . .
H3B H 0.279441 0.103876 0.807360 0.047 Uiso 0.5 1 calc R U P . .
H3C H 0.210700 -0.033466 0.833798 0.047 Uiso 0.5 1 calc R U P . .
H3D H 0.249977 0.039398 0.863585 0.047 Uiso 0.5 1 calc R U P . .
H3E H 0.200886 -0.041852 0.747785 0.047 Uiso 0.5 1 calc R U P . .
H3F H 0.269627 0.095491 0.721347 0.047 Uiso 0.5 1 calc R U P . .
N5 N 0.4082(4) 0.250000 1.0033(6) 0.0397(13) Uani 1 2 d S T P . .
O3 O 0.4098(3) 0.1040(5) 0.9388(4) 0.0588(10) Uani 1 1 d . . . . .
O4 O 0.4059(5) 0.250000 1.1325(6) 0.0756(19) Uani 1 2 d S T P . .
O1A O 0.164(2) 0.250000 0.983(2) 0.044(3) Uani 0.292(10) 2 d DS TU P A 1
O2A O 0.1305(12) 0.250000 1.1975(15) 0.049(3) Uani 0.292(10) 2 d DS TU P A 1
N4A N 0.1041(19) 0.250000 1.076(2) 0.049(3) Uani 0.292(10) 2 d DS TU P A 1
O1B O 0.2230(5) 0.250000 1.0468(7) 0.0505(17) Uani 0.708(10) 2 d DS TU P A 2
O2B O 0.0785(6) 0.250000 1.0699(9) 0.051(2) Uani 0.708(10) 2 d DS TU P A 2
N4B N 0.1467(9) 0.250000 0.9949(13) 0.043(2) Uani 0.708(10) 2 d DS TU P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O1A 1.87(3) . ?
Co1 N4B 1.937(13) . ?
Co1 N1 1.956(5) . ?
Co1 N2 1.959(4) . ?
Co1 N2 1.959(4) 8_565 ?
Co1 N3 1.961(4) 8_565 ?
Co1 N3 1.961(4) . ?
N5 O4 1.239(7) . ?
N5 O3 1.241(4) . ?
N5 O3 1.241(4) 8_565 ?
O1A N4A 1.255(18) . ?
O2A N4A 1.230(19) . ?
O1B N4B 1.230(14) . ?
O2B N4B 1.236(10) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1A Co1 N1 170.1(9) . . ?
N4B Co1 N1 178.4(4) . . ?
O1A Co1 N2 94.7(6) . . ?
N4B Co1 N2 88.8(3) . . ?
N1 Co1 N2 92.33(16) . . ?
O1A Co1 N2 94.7(6) . 8_565 ?
N1 Co1 N2 92.33(16) . 8_565 ?
N2 Co1 N2 89.2(2) . 8_565 ?
O1A Co1 N3 84.1(6) . 8_565 ?
N1 Co1 N3 88.95(15) . 8_565 ?
N2 Co1 N3 178.42(15) . 8_565 ?
N2 Co1 N3 89.77(18) 8_565 8_565 ?
O1A Co1 N3 84.1(6) . . ?
N4B Co1 N3 89.9(3) . . ?
N1 Co1 N3 88.95(15) . . ?
N2 Co1 N3 89.77(18) . . ?
N2 Co1 N3 178.42(15) 8_565 . ?
N3 Co1 N3 91.2(2) 8_565 . ?
O4 N5 O3 119.9(3) . . ?
O4 N5 O3 119.9(3) . 8_565 ?
O3 N5 O3 120.2(6) . 8_565 ?
N4A O1A Co1 121(2) . . ?
O2A N4A O1A 117(2) . . ?
O1B N4B O2B 120.6(11) . . ?
O1B N4B Co1 119.6(8) . . ?
O2B N4B Co1 119.8(10) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2 Co1 O1A N4A -44.82(13) . . . . ?
N2 Co1 O1A N4A 44.82(13) 8_565 . . . ?
N3 Co1 O1A N4A 134.10(13) 8_565 . . . ?
N3 Co1 O1A N4A -134.10(13) . . . . ?
Co1 O1A N4A O2A 180.000(5) . . . . ?

_refine_diff_density_max         0.749
_refine_diff_density_min         -0.893
_refine_diff_density_rms         0.155

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ClNO3_9
_database_code_depnum_ccdc_archive 'CCDC 1536485'
_audit_update_record             
;
2017-03-07 deposited with the CCDC.
2018-01-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            
nitro-nitrito-pentaammine-Co(III)-chloride-nitrate
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Cl Co H15 N7 O5'
_chemical_formula_weight         287.57

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Cl Cl 0.0549 0.0527 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.2140 0.3544 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0006 0.0010 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0018 0.0018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x, y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z-1/2'
'x, -y-1/2, z'

_cell_length_a                   14.7688(10)
_cell_length_b                   7.3395(3)
_cell_length_c                   9.5973(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1040.30(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    618
_cell_measurement_theta_min      2.0220
_cell_measurement_theta_max      16.2450

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.836
_exptl_crystal_F_000             592
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.01
_exptl_absorpt_coefficient_mu    0.425
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.01543
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      295(2)
_diffrn_radiation_wavelength     0.4109
_diffrn_radiation_type           ?
_diffrn_source                   synchrotron
_diffrn_measurement_device_type  '1-circle goniometer'
_diffrn_measurement_method       ω-scan
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            4458
_diffrn_reflns_av_unetI/netI     0.0567
_diffrn_reflns_av_R_equivalents  0.0672
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         2.020
_diffrn_reflns_theta_max         14.879
_diffrn_reflns_theta_full        14.273
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measured_fraction_theta_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_point_group_measured_fraction_full 0.985
_reflns_number_total             1120
_reflns_number_gt                804
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0861P)²+1.4467P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         1120
_refine_ls_number_parameters     95
_refine_ls_number_restraints     84
_refine_ls_R_factor_all          0.0744
_refine_ls_R_factor_gt           0.0551
_refine_ls_wR_factor_ref         0.1859
_refine_ls_wR_factor_gt          0.1495
_refine_ls_goodness_of_fit_ref   1.159
_refine_ls_restrained_S_all      1.129
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl 0.34901(14) 0.250000 0.51768(19) 0.0417(5) Uani 1 2 d S T P . .
Co1 Co 0.13324(6) 0.250000 0.79465(9) 0.0320(4) Uani 1 2 d S T P . .
N1 N 0.1243(4) 0.250000 0.5908(6) 0.0360(13) Uani 1 2 d S T P A .
H1A H 0.066210 0.250000 0.565833 0.043 Uiso 0.5 2 calc R U P . .
H1B H 0.151238 0.349010 0.556962 0.043 Uiso 0.25 1 calc R U P . .
H1C H 0.151238 0.150990 0.556962 0.043 Uiso 0.25 1 calc R U P . .
H1D H 0.179581 0.250000 0.554006 0.043 Uiso 0.5 2 calc R U P . .
H1E H 0.094552 0.150990 0.562876 0.043 Uiso 0.25 1 calc R U P . .
H1F H 0.094552 0.349010 0.562876 0.043 Uiso 0.25 1 calc R U P . .
N2 N 0.0398(3) 0.0624(6) 0.8127(4) 0.0410(10) Uani 1 1 d . . . . .
H2A H 0.015726 0.039756 0.729454 0.049 Uiso 0.5 1 calc R U P . .
H2B H 0.064388 -0.039147 0.846433 0.049 Uiso 0.5 1 calc R U P . .
H2C H -0.003253 0.101217 0.870416 0.049 Uiso 0.5 1 calc R U P . .
H2D H 0.035515 0.028128 0.901415 0.049 Uiso 0.5 1 calc R U P . .
H2E H -0.013147 0.107031 0.784436 0.049 Uiso 0.5 1 calc R U P . .
H2F H 0.054494 -0.033333 0.760452 0.049 Uiso 0.5 1 calc R U P . .
N3 N 0.2260(3) 0.0587(5) 0.7811(4) 0.0399(10) Uani 1 1 d . . . . .
H3A H 0.230855 0.022302 0.692971 0.048 Uiso 0.5 1 calc R U P . .
H3B H 0.278966 0.102625 0.809924 0.048 Uiso 0.5 1 calc R U P . .
H3C H 0.210194 -0.035377 0.834308 0.048 Uiso 0.5 1 calc R U P . .
H3D H 0.249156 0.037398 0.865164 0.048 Uiso 0.5 1 calc R U P . .
H3E H 0.201044 -0.042924 0.748212 0.048 Uiso 0.5 1 calc R U P . .
H3F H 0.269816 0.095077 0.723827 0.048 Uiso 0.5 1 calc R U P . .
N5 N 0.4102(5) 0.250000 1.0018(6) 0.0395(14) Uani 1 2 d S T P . .
O3 O 0.4106(3) 0.1033(5) 0.9373(5) 0.0588(11) Uani 1 1 d . . . . .
O4 O 0.4087(6) 0.250000 1.1302(7) 0.076(2) Uani 1 2 d S T P . .
O1A O 0.162(4) 0.250000 0.984(3) 0.046(3) Uani 0.192(11) 2 d DS TU P A 1
O2A O 0.130(2) 0.250000 1.200(3) 0.049(3) Uani 0.192(11) 2 d DS TU P A 1
N4A N 0.105(3) 0.250000 1.078(3) 0.049(3) Uani 0.192(11) 2 d DS TU P A 1
O1B O 0.2229(5) 0.250000 1.0474(7) 0.0500(17) Uani 0.808(11) 2 d DS TU P A 2
O2B O 0.0788(5) 0.250000 1.0698(8) 0.0526(19) Uani 0.808(11) 2 d DS TU P A 2
N4B N 0.1473(9) 0.250000 0.9943(11) 0.0421(19) Uani 0.808(11) 2 d DS TU P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O1A 1.86(4) . ?
Co1 N4B 1.927(11) . ?
Co1 N2 1.957(4) 8_565 ?
Co1 N2 1.957(4) . ?
Co1 N1 1.961(6) . ?
Co1 N3 1.966(4) 8_565 ?
Co1 N3 1.966(4) . ?
N5 O4 1.232(9) . ?
N5 O3 1.242(5) 8_565 ?
N5 O3 1.242(5) . ?
O1A N4A 1.23(2) . ?
O2A N4A 1.22(2) . ?
O1B N4B 1.228(14) . ?
O2B N4B 1.244(10) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1A Co1 N2 94.1(11) . 8_565 ?
O1A Co1 N2 94.1(11) . . ?
N4B Co1 N2 89.3(3) . . ?
N2 Co1 N2 89.4(3) 8_565 . ?
O1A Co1 N1 170.9(16) . . ?
N4B Co1 N1 177.7(4) . . ?
N2 Co1 N1 92.33(18) 8_565 . ?
N2 Co1 N1 92.33(18) . . ?
O1A Co1 N3 84.7(11) . 8_565 ?
N2 Co1 N3 89.7(2) 8_565 8_565 ?
N2 Co1 N3 178.50(17) . 8_565 ?
N1 Co1 N3 88.92(17) . 8_565 ?
O1A Co1 N3 84.7(11) . . ?
N4B Co1 N3 89.5(3) . . ?
N2 Co1 N3 178.51(17) 8_565 . ?
N2 Co1 N3 89.7(2) . . ?
N1 Co1 N3 88.92(17) . . ?
N3 Co1 N3 91.1(3) 8_565 . ?
O4 N5 O3 119.9(3) . 8_565 ?
O4 N5 O3 119.9(3) . . ?
O3 N5 O3 120.2(6) 8_565 . ?
N4A O1A Co1 124(4) . . ?
O2A N4A O1A 120(3) . . ?
O1B N4B O2B 119.8(10) . . ?
O1B N4B Co1 120.7(7) . . ?
O2B N4B Co1 119.4(10) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2 Co1 O1A N4A 44.86(16) 8_565 . . . ?
N2 Co1 O1A N4A -44.86(16) . . . . ?
N3 Co1 O1A N4A 134.18(17) 8_565 . . . ?
N3 Co1 O1A N4A -134.18(17) . . . . ?
Co1 O1A N4A O2A 180.000(11) . . . . ?

_refine_diff_density_max         0.712
_refine_diff_density_min         -1.158
_refine_diff_density_rms         0.182

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ClNO3_4
_database_code_depnum_ccdc_archive 'CCDC 1536480'
_audit_update_record             
;
2017-03-07 deposited with the CCDC.
2018-01-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            
nitro-nitrito-pentaammine-Co(III)-chloride-nitrate
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Cl Co H15 N7 O5'
_chemical_formula_weight         287.57

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Cl Cl 0.0549 0.0527 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.2140 0.3544 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0006 0.0010 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0018 0.0018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x, y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z-1/2'
'x, -y-1/2, z'

_cell_length_a                   14.5868(13)
_cell_length_b                   7.4684(3)
_cell_length_c                   9.5130(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1036.34(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    510
_cell_measurement_theta_min      2.0320
_cell_measurement_theta_max      16.1890

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.843
_exptl_crystal_F_000             592
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.01
_exptl_absorpt_coefficient_mu    0.427
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.07461
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      295(2)
_diffrn_radiation_wavelength     0.4109
_diffrn_radiation_type           ?
_diffrn_source                   synchrotron
_diffrn_measurement_device_type  '1-circle goniometer'
_diffrn_measurement_method       ω-scan
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            4452
_diffrn_reflns_av_unetI/netI     0.0617
_diffrn_reflns_av_R_equivalents  0.0710
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         2.004
_diffrn_reflns_theta_max         14.874
_diffrn_reflns_theta_full        14.273
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measured_fraction_theta_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_point_group_measured_fraction_full 0.988
_reflns_number_total             1120
_reflns_number_gt                782
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0664P)²+2.2815P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         1120
_refine_ls_number_parameters     95
_refine_ls_number_restraints     90
_refine_ls_R_factor_all          0.0819
_refine_ls_R_factor_gt           0.0587
_refine_ls_wR_factor_ref         0.1736
_refine_ls_wR_factor_gt          0.1418
_refine_ls_goodness_of_fit_ref   1.139
_refine_ls_restrained_S_all      1.103
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl 0.35127(14) 0.250000 0.5131(2) 0.0447(5) Uani 1 2 d S T P . .
Co1 Co 0.13452(7) 0.250000 0.79050(10) 0.0358(4) Uani 1 2 d S T P . .
N1 N 0.1226(5) 0.250000 0.5856(6) 0.0415(14) Uani 1 2 d S T P A .
H1A H 0.063492 0.250000 0.562359 0.050 Uiso 0.5 2 calc R U P . .
H1B H 0.149438 0.347301 0.550605 0.050 Uiso 0.25 1 calc R U P . .
H1C H 0.149438 0.152699 0.550605 0.050 Uiso 0.25 1 calc R U P . .
H1D H 0.178087 0.250000 0.546687 0.050 Uiso 0.5 2 calc R U P . .
H1E H 0.092141 0.152699 0.558441 0.050 Uiso 0.25 1 calc R U P . .
H1F H 0.092141 0.347301 0.558441 0.050 Uiso 0.25 1 calc R U P . .
N2 N 0.0394(3) 0.0654(6) 0.8110(5) 0.0463(11) Uani 1 1 d . . . . .
H2A H 0.014384 0.042910 0.727474 0.056 Uiso 0.5 1 calc R U P . .
H2B H 0.064405 -0.034314 0.844873 0.056 Uiso 0.5 1 calc R U P . .
H2C H -0.003713 0.104105 0.869821 0.056 Uiso 0.5 1 calc R U P . .
H2D H 0.035666 0.032224 0.900638 0.056 Uiso 0.5 1 calc R U P . .
H2E H -0.014354 0.109448 0.783239 0.056 Uiso 0.5 1 calc R U P . .
H2F H 0.053763 -0.028971 0.758291 0.056 Uiso 0.5 1 calc R U P . .
N3 N 0.2282(3) 0.0621(6) 0.7753(5) 0.0455(11) Uani 1 1 d . . . . .
H3A H 0.232531 0.026455 0.686294 0.055 Uiso 0.5 1 calc R U P . .
H3B H 0.281993 0.105129 0.803656 0.055 Uiso 0.5 1 calc R U P . .
H3C H 0.212463 -0.030428 0.829122 0.055 Uiso 0.5 1 calc R U P . .
H3D H 0.252127 0.040982 0.859754 0.055 Uiso 0.5 1 calc R U P . .
H3E H 0.202665 -0.037691 0.742392 0.055 Uiso 0.5 1 calc R U P . .
H3F H 0.272195 0.097865 0.716926 0.055 Uiso 0.5 1 calc R U P . .
N5 N 0.4043(5) 0.250000 1.0087(7) 0.0477(16) Uani 1 2 d S T P . .
O3 O 0.4087(4) 0.1066(5) 0.9446(5) 0.0654(13) Uani 1 1 d . . . . .
O4 O 0.3939(7) 0.250000 1.1394(8) 0.087(2) Uani 1 2 d S T P . .
O1A O 0.1650(8) 0.250000 0.9860(13) 0.053(2) Uani 0.689(11) 2 d DS TU P A 1
O2A O 0.1292(6) 0.250000 1.1991(8) 0.058(2) Uani 0.689(11) 2 d DS TU P A 1
N4A N 0.1024(10) 0.250000 1.0786(14) 0.060(2) Uani 0.689(11) 2 d DS TU P A 1
O1B O 0.2224(14) 0.250000 1.0480(19) 0.059(3) Uani 0.311(11) 2 d DS TU P A 2
O2B O 0.0768(15) 0.250000 1.064(3) 0.058(3) Uani 0.311(11) 2 d DS TU P A 2
N4B N 0.1475(19) 0.250000 0.991(3) 0.056(3) Uani 0.311(11) 2 d DS TU P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O1A 1.912(12) . ?
Co1 N4B 1.92(3) . ?
Co1 N1 1.957(6) . ?
Co1 N3 1.964(4) 8_565 ?
Co1 N3 1.964(4) . ?
Co1 N2 1.966(4) . ?
Co1 N2 1.966(4) 8_565 ?
N5 O3 1.234(5) 8_565 ?
N5 O3 1.234(5) . ?
N5 O4 1.252(10) . ?
O1A N4A 1.268(13) . ?
O2A N4A 1.211(13) . ?
O1B N4B 1.22(2) . ?
O2B N4B 1.241(19) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1A Co1 N1 171.7(4) . . ?
N4B Co1 N1 179.4(9) . . ?
O1A Co1 N3 84.8(3) . 8_565 ?
N1 Co1 N3 89.34(19) . 8_565 ?
O1A Co1 N3 84.8(3) . . ?
N4B Co1 N3 90.3(6) . . ?
N1 Co1 N3 89.34(19) . . ?
N3 Co1 N3 91.2(3) 8_565 . ?
O1A Co1 N2 93.9(3) . . ?
N4B Co1 N2 88.3(6) . . ?
N1 Co1 N2 92.1(2) . . ?
N3 Co1 N2 178.25(19) 8_565 . ?
N3 Co1 N2 89.8(2) . . ?
O1A Co1 N2 93.9(3) . 8_565 ?
N1 Co1 N2 92.1(2) . 8_565 ?
N3 Co1 N2 89.8(2) 8_565 8_565 ?
N3 Co1 N2 178.25(19) . 8_565 ?
N2 Co1 N2 89.1(3) . 8_565 ?
O3 N5 O3 120.4(7) 8_565 . ?
O3 N5 O4 119.8(3) 8_565 . ?
O3 N5 O4 119.8(3) . . ?
N4A O1A Co1 120.6(9) . . ?
O2A N4A O1A 115.2(13) . . ?
O1B N4B O2B 120(3) . . ?
O1B N4B Co1 122(2) . . ?
O2B N4B Co1 118(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co1 O1A N4A O2A 180.000(2) . . . . ?

_refine_diff_density_max         1.243
_refine_diff_density_min         -1.001
_refine_diff_density_rms         0.142

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ClNO3_2
_database_code_depnum_ccdc_archive 'CCDC 1536478'
_audit_update_record             
;
2017-03-07 deposited with the CCDC.
2018-01-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            nitrito-pentaammine-Co(III)-chloride-nitrate
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Cl Co H15 N7 O5'
_chemical_formula_weight         287.57

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Cl Cl 0.0549 0.0527 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.2140 0.3544 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0006 0.0010 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0018 0.0018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x, y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z-1/2'
'x, -y-1/2, z'

_cell_length_a                   14.4710(9)
_cell_length_b                   7.5428(3)
_cell_length_c                   9.4556(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1032.10(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    671
_cell_measurement_theta_min      2.0530
_cell_measurement_theta_max      16.1780

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.851
_exptl_crystal_F_000             592
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.01
_exptl_absorpt_coefficient_mu    0.429
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.19612
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      295(2)
_diffrn_radiation_wavelength     0.4109
_diffrn_radiation_type           ?
_diffrn_source                   synchrotron
_diffrn_measurement_device_type  '1-circle goniometer'
_diffrn_measurement_method       ω-scan
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            4527
_diffrn_reflns_av_unetI/netI     0.0434
_diffrn_reflns_av_R_equivalents  0.0574
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         1.997
_diffrn_reflns_theta_max         14.877
_diffrn_reflns_theta_full        14.273
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measured_fraction_theta_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_point_group_measured_fraction_full 0.985
_reflns_number_total             1111
_reflns_number_gt                871
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0567P)²+1.2708P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         1111
_refine_ls_number_parameters     76
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0631
_refine_ls_R_factor_gt           0.0486
_refine_ls_wR_factor_ref         0.1451
_refine_ls_wR_factor_gt          0.1182
_refine_ls_goodness_of_fit_ref   1.202
_refine_ls_restrained_S_all      1.202
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl 0.35264(11) 0.250000 0.51025(16) 0.0417(4) Uani 1 2 d S T P . .
Co1 Co 0.13582(5) 0.250000 0.78837(8) 0.0329(3) Uani 1 2 d S T P . .
N1 N 0.1227(4) 0.250000 0.5831(5) 0.0410(12) Uani 1 2 d S T P . .
H1A H 0.063010 0.250000 0.560538 0.049 Uiso 0.5 2 calc R U P . .
H1B H 0.149575 0.346341 0.547589 0.049 Uiso 0.25 1 calc R U P . .
H1C H 0.149575 0.153659 0.547589 0.049 Uiso 0.25 1 calc R U P . .
H1D H 0.178430 0.250000 0.543272 0.049 Uiso 0.5 2 calc R U P . .
H1E H 0.091865 0.153659 0.556221 0.049 Uiso 0.25 1 calc R U P . .
H1F H 0.091865 0.346341 0.556221 0.049 Uiso 0.25 1 calc R U P . .
N2 N 0.0407(3) 0.0674(4) 0.8121(4) 0.0433(9) Uani 1 1 d . . . . .
H2A H 0.014905 0.043760 0.728789 0.052 Uiso 0.5 1 calc R U P . .
H2B H 0.066349 -0.030756 0.846658 0.052 Uiso 0.5 1 calc R U P . .
H2C H -0.002384 0.106160 0.871782 0.052 Uiso 0.5 1 calc R U P . .
H2D H 0.037675 0.035683 0.902697 0.052 Uiso 0.5 1 calc R U P . .
H2E H -0.013769 0.110198 0.784828 0.052 Uiso 0.5 1 calc R U P . .
H2F H 0.054964 -0.026718 0.759704 0.052 Uiso 0.5 1 calc R U P . .
N3 N 0.2295(3) 0.0634(4) 0.7715(4) 0.0437(9) Uani 1 1 d . . . . .
H3A H 0.233439 0.028655 0.681731 0.052 Uiso 0.5 1 calc R U P . .
H3B H 0.283978 0.105274 0.799659 0.052 Uiso 0.5 1 calc R U P . .
H3C H 0.213623 -0.028398 0.825377 0.052 Uiso 0.5 1 calc R U P . .
H3D H 0.253921 0.041699 0.856114 0.052 Uiso 0.5 1 calc R U P . .
H3E H 0.203382 -0.034920 0.738185 0.052 Uiso 0.5 1 calc R U P . .
H3F H 0.273737 0.098752 0.712468 0.052 Uiso 0.5 1 calc R U P . .
N5 N 0.4009(4) 0.250000 1.0133(5) 0.0429(12) Uani 1 2 d S T P . .
O3 O 0.4081(3) 0.1073(4) 0.9481(4) 0.0624(10) Uani 1 1 d . . . . .
O4 O 0.3854(4) 0.250000 1.1421(6) 0.0700(16) Uani 1 2 d S T P . .
O1 O 0.1666(4) 0.250000 0.9857(5) 0.0522(12) Uani 1 2 d S T P . .
O2 O 0.1274(4) 0.250000 1.1999(5) 0.0622(15) Uani 1 2 d S T P . .
N4 N 0.1016(5) 0.250000 1.0762(6) 0.0627(17) Uani 1 2 d S T P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O1 1.918(5) . ?
Co1 N1 1.950(5) . ?
Co1 N2 1.961(3) 8_565 ?
Co1 N2 1.961(3) . ?
Co1 N3 1.961(3) . ?
Co1 N3 1.961(4) 8_565 ?
N5 O4 1.238(7) . ?
N5 O3 1.244(4) 8_565 ?
N5 O3 1.244(4) . ?
O1 N4 1.272(8) . ?
O2 N4 1.228(7) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Co1 N1 172.1(2) . . ?
O1 Co1 N2 92.96(15) . 8_565 ?
N1 Co1 N2 92.63(16) . 8_565 ?
O1 Co1 N2 92.96(16) . . ?
N1 Co1 N2 92.63(16) . . ?
N2 Co1 N2 89.3(2) 8_565 . ?
O1 Co1 N3 85.33(15) . . ?
N1 Co1 N3 89.21(15) . . ?
N2 Co1 N3 177.82(15) 8_565 . ?
N2 Co1 N3 89.45(17) . . ?
O1 Co1 N3 85.33(15) . 8_565 ?
N1 Co1 N3 89.21(15) . 8_565 ?
N2 Co1 N3 89.45(17) 8_565 8_565 ?
N2 Co1 N3 177.82(15) . 8_565 ?
N3 Co1 N3 91.8(2) . 8_565 ?
O4 N5 O3 120.1(3) . 8_565 ?
O4 N5 O3 120.1(3) . . ?
O3 N5 O3 119.7(5) 8_565 . ?
N4 O1 Co1 118.8(5) . . ?
O2 N4 O1 114.5(7) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co1 O1 N4 O2 180.000(1) . . . . ?

_refine_diff_density_max         0.702
_refine_diff_density_min         -0.832
_refine_diff_density_rms         0.142

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ClNO3_8
_database_code_depnum_ccdc_archive 'CCDC 1536484'
_audit_update_record             
;
2017-03-07 deposited with the CCDC.
2018-01-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            
nitro-nitrito-pentaammine-Co(III)-chloride-nitrate
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Cl Co H15 N7 O5'
_chemical_formula_weight         287.57

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Cl Cl 0.0549 0.0527 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.2140 0.3544 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0006 0.0010 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0018 0.0018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x, y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z-1/2'
'x, -y-1/2, z'

_cell_length_a                   14.7589(12)
_cell_length_b                   7.3480(3)
_cell_length_c                   9.5909(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1040.11(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    631
_cell_measurement_theta_min      2.0150
_cell_measurement_theta_max      15.9120

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.836
_exptl_crystal_F_000             592
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.01
_exptl_absorpt_coefficient_mu    0.425
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.00716
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      295(2)
_diffrn_radiation_wavelength     0.4109
_diffrn_radiation_type           ?
_diffrn_source                   synchrotron
_diffrn_measurement_device_type  '1-circle goniometer'
_diffrn_measurement_method       ω-scan
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            4458
_diffrn_reflns_av_unetI/netI     0.0542
_diffrn_reflns_av_R_equivalents  0.0665
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         2.019
_diffrn_reflns_theta_max         14.879
_diffrn_reflns_theta_full        14.273
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             1126
_reflns_number_gt                810
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0862P)²+2.2935P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         1126
_refine_ls_number_parameters     95
_refine_ls_number_restraints     84
_refine_ls_R_factor_all          0.0764
_refine_ls_R_factor_gt           0.0568
_refine_ls_wR_factor_ref         0.1891
_refine_ls_wR_factor_gt          0.1436
_refine_ls_goodness_of_fit_ref   1.132
_refine_ls_restrained_S_all      1.102
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl 0.34902(14) 0.250000 0.5173(2) 0.0421(5) Uani 1 2 d S T P . .
Co1 Co 0.13335(7) 0.250000 0.79435(9) 0.0325(4) Uani 1 2 d S T P . .
N1 N 0.1239(4) 0.250000 0.5903(6) 0.0374(14) Uani 1 2 d S T P A .
H1A H 0.065761 0.250000 0.565704 0.045 Uiso 0.5 2 calc R U P . .
H1B H 0.150825 0.348896 0.556373 0.045 Uiso 0.25 1 calc R U P . .
H1C H 0.150825 0.151104 0.556373 0.045 Uiso 0.25 1 calc R U P . .
H1D H 0.179180 0.250000 0.553262 0.045 Uiso 0.5 2 calc R U P . .
H1E H 0.094116 0.151104 0.562594 0.045 Uiso 0.25 1 calc R U P . .
H1F H 0.094116 0.348896 0.562594 0.045 Uiso 0.25 1 calc R U P . .
N2 N 0.0400(3) 0.0625(6) 0.8124(5) 0.0411(10) Uani 1 1 d . . . . .
H2A H 0.015687 0.040403 0.729193 0.049 Uiso 0.5 1 calc R U P . .
H2B H 0.064733 -0.039033 0.845652 0.049 Uiso 0.5 1 calc R U P . .
H2C H -0.002913 0.100972 0.870581 0.049 Uiso 0.5 1 calc R U P . .
H2D H 0.035984 0.027825 0.901091 0.049 Uiso 0.5 1 calc R U P . .
H2E H -0.013062 0.107261 0.784632 0.049 Uiso 0.5 1 calc R U P . .
H2F H 0.054584 -0.032744 0.759703 0.049 Uiso 0.5 1 calc R U P . .
N3 N 0.2260(3) 0.0585(6) 0.7804(4) 0.0412(10) Uani 1 1 d . . . . .
H3A H 0.230508 0.021715 0.692274 0.049 Uiso 0.5 1 calc R U P . .
H3B H 0.279165 0.102279 0.808666 0.049 Uiso 0.5 1 calc R U P . .
H3C H 0.210331 -0.035235 0.834031 0.049 Uiso 0.5 1 calc R U P . .
H3D H 0.249494 0.037457 0.864374 0.049 Uiso 0.5 1 calc R U P . .
H3E H 0.200838 -0.043106 0.747982 0.049 Uiso 0.5 1 calc R U P . .
H3F H 0.269672 0.094407 0.722616 0.049 Uiso 0.5 1 calc R U P . .
N5 N 0.4092(5) 0.250000 1.0028(6) 0.0427(15) Uani 1 2 d S T P . .
O3 O 0.4104(3) 0.1029(5) 0.9378(5) 0.0594(12) Uani 1 1 d . . . . .
O4 O 0.4078(6) 0.250000 1.1310(7) 0.076(2) Uani 1 2 d S T P . .
O1A O 0.163(3) 0.250000 0.983(3) 0.045(3) Uani 0.233(12) 2 d DS TU P A 1
O2A O 0.1297(16) 0.250000 1.198(2) 0.049(3) Uani 0.233(12) 2 d DS TU P A 1
N4A N 0.104(2) 0.250000 1.076(3) 0.049(3) Uani 0.233(12) 2 d DS TU P A 1
O1B O 0.2236(5) 0.250000 1.0466(7) 0.0496(19) Uani 0.767(12) 2 d DS TU P A 2
O2B O 0.0790(6) 0.250000 1.0701(9) 0.052(2) Uani 0.767(12) 2 d DS TU P A 2
N4B N 0.1474(9) 0.250000 0.9951(12) 0.042(2) Uani 0.767(12) 2 d DS TU P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O1A 1.86(3) . ?
Co1 N4B 1.936(12) . ?
Co1 N2 1.956(4) . ?
Co1 N2 1.956(4) 8_565 ?
Co1 N1 1.962(6) . ?
Co1 N3 1.967(4) 8_565 ?
Co1 N3 1.967(4) . ?
N5 O4 1.230(9) . ?
N5 O3 1.248(5) . ?
N5 O3 1.248(5) 8_565 ?
O1A N4A 1.242(19) . ?
O2A N4A 1.230(19) . ?
O1B N4B 1.229(14) . ?
O2B N4B 1.239(10) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1A Co1 N2 94.5(9) . . ?
N4B Co1 N2 89.3(3) . . ?
O1A Co1 N2 94.5(9) . 8_565 ?
N2 Co1 N2 89.5(3) . 8_565 ?
O1A Co1 N1 170.6(13) . . ?
N4B Co1 N1 177.9(4) . . ?
N2 Co1 N1 92.19(19) . . ?
N2 Co1 N1 92.19(19) 8_565 . ?
O1A Co1 N3 84.5(9) . 8_565 ?
N2 Co1 N3 178.56(18) . 8_565 ?
N2 Co1 N3 89.5(2) 8_565 8_565 ?
N1 Co1 N3 88.95(18) . 8_565 ?
O1A Co1 N3 84.5(9) . . ?
N4B Co1 N3 89.6(3) . . ?
N2 Co1 N3 89.5(2) . . ?
N2 Co1 N3 178.56(18) 8_565 . ?
N1 Co1 N3 88.95(18) . . ?
N3 Co1 N3 91.4(3) 8_565 . ?
O4 N5 O3 120.0(3) . . ?
O4 N5 O3 120.0(3) . 8_565 ?
O3 N5 O3 120.0(6) . 8_565 ?
N4A O1A Co1 122(3) . . ?
O2A N4A O1A 118(2) . . ?
O1B N4B O2B 120.8(11) . . ?
O1B N4B Co1 119.8(8) . . ?
O2B N4B Co1 119.4(10) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2 Co1 O1A N4A -44.94(15) . . . . ?
N2 Co1 O1A N4A 44.94(15) 8_565 . . . ?
N3 Co1 O1A N4A 134.05(17) 8_565 . . . ?
N3 Co1 O1A N4A -134.05(17) . . . . ?
Co1 O1A N4A O2A 180.000(7) . . . . ?

_refine_diff_density_max         0.886
_refine_diff_density_min         -1.009
_refine_diff_density_rms         0.196

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ClNO3_3
_database_code_depnum_ccdc_archive 'CCDC 1536479'
_audit_update_record             
;
2017-03-07 deposited with the CCDC.
2018-01-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            
nitro-nitrito-pentaammine-Co(III)-chloride-nitrate
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Cl Co H15 N7 O5'
_chemical_formula_weight         287.57

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Cl Cl 0.0549 0.0527 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.2140 0.3544 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0006 0.0010 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0018 0.0018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x, y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z-1/2'
'x, -y-1/2, z'

_cell_length_a                   14.5467(12)
_cell_length_b                   7.4933(4)
_cell_length_c                   9.4931(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1034.78(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    560
_cell_measurement_theta_min      2.0410
_cell_measurement_theta_max      16.5230

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.846
_exptl_crystal_F_000             592
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.01
_exptl_absorpt_coefficient_mu    0.428
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.31599
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      295(2)
_diffrn_radiation_wavelength     0.4109
_diffrn_radiation_type           ?
_diffrn_source                   synchrotron
_diffrn_measurement_device_type  '1-circle goniometer'
_diffrn_measurement_method       ω-scan
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            4495
_diffrn_reflns_av_unetI/netI     0.0440
_diffrn_reflns_av_R_equivalents  0.0553
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         2.002
_diffrn_reflns_theta_max         14.875
_diffrn_reflns_theta_full        14.273
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measured_fraction_theta_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_point_group_measured_fraction_full 0.986
_reflns_number_total             1122
_reflns_number_gt                828
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0706P)²+2.4879P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         1122
_refine_ls_number_parameters     95
_refine_ls_number_restraints     84
_refine_ls_R_factor_all          0.0761
_refine_ls_R_factor_gt           0.0562
_refine_ls_wR_factor_ref         0.1707
_refine_ls_wR_factor_gt          0.1391
_refine_ls_goodness_of_fit_ref   1.134
_refine_ls_restrained_S_all      1.097
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl 0.35156(13) 0.250000 0.5122(2) 0.0460(5) Uani 1 2 d S T P . .
Co1 Co 0.13501(6) 0.250000 0.78977(10) 0.0367(4) Uani 1 2 d S T P . .
N1 N 0.1229(4) 0.250000 0.5854(6) 0.0427(14) Uani 1 2 d S T P A .
H1A H 0.063623 0.250000 0.562296 0.051 Uiso 0.5 2 calc R U P . .
H1B H 0.149793 0.346977 0.550319 0.051 Uiso 0.25 1 calc R U P . .
H1C H 0.149793 0.153023 0.550319 0.051 Uiso 0.25 1 calc R U P . .
H1D H 0.178517 0.250000 0.546327 0.051 Uiso 0.5 2 calc R U P . .
H1E H 0.092346 0.153023 0.558304 0.051 Uiso 0.25 1 calc R U P . .
H1F H 0.092346 0.346977 0.558304 0.051 Uiso 0.25 1 calc R U P . .
N2 N 0.0401(3) 0.0659(5) 0.8116(5) 0.0465(10) Uani 1 1 d . . . . .
H2A H 0.019151 0.034242 0.727130 0.056 Uiso 0.5 1 calc R U P . .
H2B H 0.064131 -0.028913 0.854420 0.056 Uiso 0.5 1 calc R U P . .
H2C H -0.005956 0.108873 0.863101 0.056 Uiso 0.5 1 calc R U P . .
H2D H 0.032399 0.041892 0.902637 0.056 Uiso 0.5 1 calc R U P . .
H2E H -0.012581 0.105048 0.775347 0.056 Uiso 0.5 1 calc R U P . .
H2F H 0.057506 -0.032739 0.766666 0.056 Uiso 0.5 1 calc R U P . .
N3 N 0.2287(3) 0.0624(5) 0.7743(5) 0.0464(10) Uani 1 1 d . . . . .
H3A H 0.237483 0.035586 0.683976 0.056 Uiso 0.5 1 calc R U P . .
H3B H 0.281219 0.101059 0.811555 0.056 Uiso 0.5 1 calc R U P . .
H3C H 0.209921 -0.034351 0.820385 0.056 Uiso 0.5 1 calc R U P . .
H3D H 0.248266 0.032610 0.859968 0.056 Uiso 0.5 1 calc R U P . .
H3E H 0.204530 -0.032863 0.732389 0.056 Uiso 0.5 1 calc R U P . .
H3F H 0.275827 0.102547 0.723559 0.056 Uiso 0.5 1 calc R U P . .
N5 N 0.4033(5) 0.250000 1.0110(6) 0.0466(15) Uani 1 2 d S T P . .
O3 O 0.4081(3) 0.1067(5) 0.9468(5) 0.0676(12) Uani 1 1 d . . . . .
O4 O 0.3912(6) 0.250000 1.1405(7) 0.083(2) Uani 1 2 d S T P . .
O1A O 0.1653(6) 0.250000 0.9855(10) 0.0552(19) Uani 0.780(11) 2 d DS TU P A 1
O2A O 0.1285(5) 0.250000 1.1995(7) 0.059(2) Uani 0.780(11) 2 d DS TU P A 1
N4A N 0.1031(8) 0.250000 1.0779(11) 0.061(2) Uani 0.780(11) 2 d DS TU P A 1
O1B O 0.2214(18) 0.250000 1.045(3) 0.060(3) Uani 0.220(11) 2 d DS TU P A 2
O2B O 0.0752(19) 0.250000 1.062(4) 0.059(3) Uani 0.220(11) 2 d DS TU P A 2
N4B N 0.146(2) 0.250000 0.990(4) 0.059(3) Uani 0.220(11) 2 d DS TU P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 N4B 1.91(4) . ?
Co1 O1A 1.910(9) . ?
Co1 N1 1.948(6) . ?
Co1 N2 1.962(4) . ?
Co1 N2 1.963(4) 8_565 ?
Co1 N3 1.963(4) 8_565 ?
Co1 N3 1.963(4) . ?
N5 O3 1.237(5) . ?
N5 O3 1.237(5) 8_565 ?
N5 O4 1.242(9) . ?
O1A N4A 1.259(11) . ?
O2A N4A 1.212(11) . ?
O1B N4B 1.22(2) . ?
O2B N4B 1.23(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N4B Co1 N1 179.4(10) . . ?
O1A Co1 N1 171.9(3) . . ?
N4B Co1 N2 87.2(7) . . ?
O1A Co1 N2 93.4(2) . . ?
N1 Co1 N2 92.38(18) . . ?
O1A Co1 N2 93.4(2) . 8_565 ?
N1 Co1 N2 92.38(18) . 8_565 ?
N2 Co1 N2 89.3(3) . 8_565 ?
O1A Co1 N3 85.0(2) . 8_565 ?
N1 Co1 N3 89.33(18) . 8_565 ?
N2 Co1 N3 178.02(18) . 8_565 ?
N2 Co1 N3 89.6(2) 8_565 8_565 ?
N4B Co1 N3 91.1(7) . . ?
O1A Co1 N3 85.0(2) . . ?
N1 Co1 N3 89.33(18) . . ?
N2 Co1 N3 89.6(2) . . ?
N2 Co1 N3 178.02(18) 8_565 . ?
N3 Co1 N3 91.4(3) 8_565 . ?
O3 N5 O3 120.6(7) . 8_565 ?
O3 N5 O4 119.7(3) . . ?
O3 N5 O4 119.7(3) 8_565 . ?
N4A O1A Co1 120.8(7) . . ?
O2A N4A O1A 116.4(11) . . ?
O1B N4B O2B 121(3) . . ?
O1B N4B Co1 120(3) . . ?
O2B N4B Co1 119(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co1 O1A N4A O2A 180.000(2) . . . . ?

_refine_diff_density_max         0.597
_refine_diff_density_min         -1.062
_refine_diff_density_rms         0.155

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ClNO3_12
_database_code_depnum_ccdc_archive 'CCDC 1536488'
_audit_update_record             
;
2017-03-07 deposited with the CCDC.
2018-01-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            
nitro-nitrito-pentaammine-Co(III)-chloride-nitrate
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Cl Co H15 N7 O5'
_chemical_formula_weight         287.57

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Cl Cl 0.0549 0.0527 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.2140 0.3544 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0006 0.0010 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0018 0.0018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x, y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z-1/2'
'x, -y-1/2, z'

_cell_length_a                   14.6615(14)
_cell_length_b                   7.4138(4)
_cell_length_c                   9.5536(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1038.45(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    629
_cell_measurement_theta_min      2.0260
_cell_measurement_theta_max      16.9770

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.839
_exptl_crystal_F_000             592
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.01
_exptl_absorpt_coefficient_mu    0.426
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.32883
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      295(2)
_diffrn_radiation_wavelength     0.4109
_diffrn_radiation_type           ?
_diffrn_source                   synchrotron
_diffrn_measurement_device_type  '1-circle goniometer'
_diffrn_measurement_method       ω-scan
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            4491
_diffrn_reflns_av_unetI/netI     0.0463
_diffrn_reflns_av_R_equivalents  0.0579
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         2.010
_diffrn_reflns_theta_max         14.876
_diffrn_reflns_theta_full        14.273
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measured_fraction_theta_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_point_group_measured_fraction_full 0.985
_reflns_number_total             1119
_reflns_number_gt                832
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0417P)²+2.5035P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         1119
_refine_ls_number_parameters     95
_refine_ls_number_restraints     90
_refine_ls_R_factor_all          0.0640
_refine_ls_R_factor_gt           0.0463
_refine_ls_wR_factor_ref         0.1321
_refine_ls_wR_factor_gt          0.1094
_refine_ls_goodness_of_fit_ref   1.121
_refine_ls_restrained_S_all      1.087
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl 0.34989(12) 0.250000 0.51507(16) 0.0414(4) Uani 1 2 d S T P . .
Co1 Co 0.13383(6) 0.250000 0.79222(8) 0.0326(3) Uani 1 2 d S T P . .
N1 N 0.1233(4) 0.250000 0.5876(5) 0.0373(12) Uani 1 2 d S T P A .
H1A H 0.064621 0.250000 0.563598 0.045 Uiso 0.5 2 calc R U P . .
H1B H 0.150200 0.348018 0.553197 0.045 Uiso 0.25 1 calc R U P . .
H1C H 0.150200 0.151982 0.553197 0.045 Uiso 0.25 1 calc R U P . .
H1D H 0.178726 0.250000 0.549730 0.045 Uiso 0.5 2 calc R U P . .
H1E H 0.093147 0.151982 0.560131 0.045 Uiso 0.25 1 calc R U P . .
H1F H 0.093147 0.348018 0.560131 0.045 Uiso 0.25 1 calc R U P . .
N2 N 0.0396(3) 0.0641(5) 0.8118(4) 0.0432(9) Uani 1 1 d . . . . .
H2A H 0.014651 0.042163 0.728578 0.052 Uiso 0.5 1 calc R U P . .
H2B H 0.064681 -0.036673 0.844789 0.052 Uiso 0.5 1 calc R U P . .
H2C H -0.003167 0.102271 0.870773 0.052 Uiso 0.5 1 calc R U P . .
H2D H 0.036126 0.029678 0.900848 0.052 Uiso 0.5 1 calc R U P . .
H2E H -0.013904 0.108514 0.784638 0.052 Uiso 0.5 1 calc R U P . .
H2F H 0.053943 -0.030430 0.758654 0.052 Uiso 0.5 1 calc R U P . .
N3 N 0.2269(3) 0.0604(5) 0.7775(4) 0.0432(9) Uani 1 1 d . . . . .
H3A H 0.230964 0.023723 0.689062 0.052 Uiso 0.5 1 calc R U P . .
H3B H 0.280512 0.103900 0.805207 0.052 Uiso 0.5 1 calc R U P . .
H3C H 0.211335 -0.032294 0.831700 0.052 Uiso 0.5 1 calc R U P . .
H3D H 0.250910 0.039830 0.861584 0.052 Uiso 0.5 1 calc R U P . .
H3E H 0.201362 -0.040347 0.745439 0.052 Uiso 0.5 1 calc R U P . .
H3F H 0.270539 0.095847 0.718946 0.052 Uiso 0.5 1 calc R U P . .
N5 N 0.4068(4) 0.250000 1.0060(5) 0.0420(12) Uani 1 2 d S T P . .
O3 O 0.4091(3) 0.1049(5) 0.9418(4) 0.0621(10) Uani 1 1 d . . . . .
O4 O 0.4002(5) 0.250000 1.1354(6) 0.082(2) Uani 1 2 d S T P . .
O1A O 0.1650(11) 0.250000 0.9841(16) 0.046(2) Uani 0.482(9) 2 d DS TU P A 1
O2A O 0.1299(7) 0.250000 1.1984(9) 0.052(2) Uani 0.482(9) 2 d DS TU P A 1
N4A N 0.1054(12) 0.250000 1.0773(18) 0.054(3) Uani 0.482(9) 2 d DS TU P A 1
O1B O 0.2218(7) 0.250000 1.0461(10) 0.054(2) Uani 0.518(9) 2 d DS TU P A 2
O2B O 0.0772(8) 0.250000 1.0694(14) 0.052(2) Uani 0.518(9) 2 d DS TU P A 2
N4B N 0.1455(11) 0.250000 0.995(2) 0.048(2) Uani 0.518(9) 2 d DS TU P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O1A 1.889(16) . ?
Co1 N4B 1.940(19) . ?
Co1 N2 1.960(4) . ?
Co1 N2 1.960(4) 8_565 ?
Co1 N1 1.961(5) . ?
Co1 N3 1.964(4) . ?
Co1 N3 1.964(4) 8_565 ?
N5 O3 1.239(4) . ?
N5 O3 1.239(4) 8_565 ?
N5 O4 1.240(7) . ?
O1A N4A 1.248(15) . ?
O2A N4A 1.212(16) . ?
O1B N4B 1.222(17) . ?
O2B N4B 1.231(14) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1A Co1 N2 94.5(3) . . ?
N4B Co1 N2 88.1(4) . . ?
O1A Co1 N2 94.5(3) . 8_565 ?
N2 Co1 N2 89.4(2) . 8_565 ?
O1A Co1 N1 170.5(5) . . ?
N4B Co1 N1 179.5(5) . . ?
N2 Co1 N1 92.25(16) . . ?
N2 Co1 N1 92.25(16) 8_565 . ?
O1A Co1 N3 84.3(3) . . ?
N4B Co1 N3 90.6(4) . . ?
N2 Co1 N3 89.59(17) . . ?
N2 Co1 N3 178.36(15) 8_565 . ?
N1 Co1 N3 89.06(15) . . ?
O1A Co1 N3 84.3(3) . 8_565 ?
N2 Co1 N3 178.36(16) . 8_565 ?
N2 Co1 N3 89.59(17) 8_565 8_565 ?
N1 Co1 N3 89.06(16) . 8_565 ?
N3 Co1 N3 91.4(2) . 8_565 ?
O3 N5 O3 120.5(5) . 8_565 ?
O3 N5 O4 119.7(3) . . ?
O3 N5 O4 119.7(3) 8_565 . ?
N4A O1A Co1 121.5(13) . . ?
O2A N4A O1A 118.2(15) . . ?
O1B N4B O2B 120.7(16) . . ?
O1B N4B Co1 118.8(12) . . ?
O2B N4B Co1 120.5(13) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2 Co1 O1A N4A -44.87(12) . . . . ?
N2 Co1 O1A N4A 44.86(12) 8_565 . . . ?
N3 Co1 O1A N4A -134.01(12) . . . . ?
N3 Co1 O1A N4A 134.01(12) 8_565 . . . ?
Co1 O1A N4A O2A 180.000(3) . . . . ?

_refine_diff_density_max         0.776
_refine_diff_density_min         -0.710
_refine_diff_density_rms         0.117

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ClNO3_6
_database_code_depnum_ccdc_archive 'CCDC 1536482'
_audit_update_record             
;
2017-03-07 deposited with the CCDC.
2018-01-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            
nitro-nitrito-pentaammine-Co(III)-chloride-nitrate
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Cl Co H15 N7 O5'
_chemical_formula_weight         287.57

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Cl Cl 0.0549 0.0527 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.2140 0.3544 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0006 0.0010 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0018 0.0018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x, y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z-1/2'
'x, -y-1/2, z'

_cell_length_a                   14.7005(12)
_cell_length_b                   7.3877(3)
_cell_length_c                   9.5676(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1039.07(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    640
_cell_measurement_theta_min      2.0110
_cell_measurement_theta_max      16.2150

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.838
_exptl_crystal_F_000             592
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.01
_exptl_absorpt_coefficient_mu    0.426
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.09871
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      295(2)
_diffrn_radiation_wavelength     0.4109
_diffrn_radiation_type           ?
_diffrn_source                   synchrotron
_diffrn_measurement_device_type  '1-circle goniometer'
_diffrn_measurement_method       ω-scan
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            4406
_diffrn_reflns_av_unetI/netI     0.0534
_diffrn_reflns_av_R_equivalents  0.0647
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         2.014
_diffrn_reflns_theta_max         14.877
_diffrn_reflns_theta_full        14.273
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measured_fraction_theta_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_point_group_measured_fraction_full 0.985
_reflns_number_total             1121
_reflns_number_gt                813
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0586P)²+2.7294P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         1121
_refine_ls_number_parameters     95
_refine_ls_number_restraints     84
_refine_ls_R_factor_all          0.0723
_refine_ls_R_factor_gt           0.0514
_refine_ls_wR_factor_ref         0.1517
_refine_ls_wR_factor_gt          0.1235
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl 0.34965(13) 0.250000 0.51602(17) 0.0412(5) Uani 1 2 d S T P . .
Co1 Co 0.13363(6) 0.250000 0.79292(8) 0.0322(3) Uani 1 2 d S T P . .
N1 N 0.1235(4) 0.250000 0.5893(5) 0.0354(12) Uani 1 2 d S T P A .
H1A H 0.065025 0.250000 0.565130 0.042 Uiso 0.5 2 calc R U P . .
H1B H 0.150394 0.348363 0.555081 0.042 Uiso 0.25 1 calc R U P . .
H1C H 0.150394 0.151637 0.555081 0.042 Uiso 0.25 1 calc R U P . .
H1D H 0.178851 0.250000 0.551731 0.042 Uiso 0.5 2 calc R U P . .
H1E H 0.093481 0.151637 0.561780 0.042 Uiso 0.25 1 calc R U P . .
H1F H 0.093481 0.348363 0.561780 0.042 Uiso 0.25 1 calc R U P . .
N2 N 0.0396(3) 0.0637(5) 0.8118(4) 0.0438(10) Uani 1 1 d . . . . .
H2A H 0.015106 0.041296 0.728527 0.053 Uiso 0.5 1 calc R U P . .
H2B H 0.064362 -0.037240 0.845446 0.053 Uiso 0.5 1 calc R U P . .
H2C H -0.003408 0.102395 0.870090 0.053 Uiso 0.5 1 calc R U P . .
H2D H 0.035601 0.029671 0.900849 0.053 Uiso 0.5 1 calc R U P . .
H2E H -0.013655 0.108207 0.783929 0.053 Uiso 0.5 1 calc R U P . .
H2F H 0.054115 -0.031428 0.759285 0.053 Uiso 0.5 1 calc R U P . .
N3 N 0.2265(3) 0.0605(5) 0.7783(4) 0.0409(9) Uani 1 1 d . . . . .
H3A H 0.230966 0.024467 0.689777 0.049 Uiso 0.5 1 calc R U P . .
H3B H 0.279822 0.104121 0.806640 0.049 Uiso 0.5 1 calc R U P . .
H3C H 0.210838 -0.033004 0.831725 0.049 Uiso 0.5 1 calc R U P . .
H3D H 0.250118 0.039256 0.862318 0.049 Uiso 0.5 1 calc R U P . .
H3E H 0.201262 -0.040398 0.745455 0.049 Uiso 0.5 1 calc R U P . .
H3F H 0.270246 0.096727 0.720369 0.049 Uiso 0.5 1 calc R U P . .
N5 N 0.4081(4) 0.250000 1.0054(6) 0.0391(13) Uani 1 2 d S T P . .
O3 O 0.4096(3) 0.1047(5) 0.9403(4) 0.0612(11) Uani 1 1 d . . . . .
O4 O 0.4037(6) 0.250000 1.1340(6) 0.082(2) Uani 1 2 d S T P . .
O1A O 0.1629(15) 0.250000 0.9828(19) 0.047(3) Uani 0.398(10) 2 d DS TU P A 1
O2A O 0.1301(9) 0.250000 1.1982(12) 0.052(3) Uani 0.398(10) 2 d DS TU P A 1
N4A N 0.1052(15) 0.250000 1.076(2) 0.051(3) Uani 0.398(10) 2 d DS TU P A 1
O1B O 0.2232(6) 0.250000 1.0455(8) 0.052(2) Uani 0.602(10) 2 d DS TU P A 2
O2B O 0.0774(7) 0.250000 1.0696(12) 0.052(2) Uani 0.602(10) 2 d DS TU P A 2
N4B N 0.1462(10) 0.250000 0.9959(17) 0.046(2) Uani 0.602(10) 2 d DS TU P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O1A 1.87(2) . ?
Co1 N4B 1.951(17) . ?
Co1 N1 1.953(5) . ?
Co1 N2 1.959(4) 8_565 ?
Co1 N2 1.959(4) . ?
Co1 N3 1.960(4) 8_565 ?
Co1 N3 1.960(4) . ?
N5 O4 1.232(8) . ?
N5 O3 1.241(4) 8_565 ?
N5 O3 1.241(4) . ?
O1A N4A 1.234(17) . ?
O2A N4A 1.221(17) . ?
O1B N4B 1.227(16) . ?
O2B N4B 1.233(12) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1A Co1 N1 171.1(7) . . ?
N4B Co1 N1 178.9(5) . . ?
O1A Co1 N2 94.2(5) . 8_565 ?
N1 Co1 N2 92.19(16) . 8_565 ?
O1A Co1 N2 94.2(5) . . ?
N4B Co1 N2 88.6(3) . . ?
N1 Co1 N2 92.19(16) . . ?
N2 Co1 N2 89.3(3) 8_565 . ?
O1A Co1 N3 84.8(5) . 8_565 ?
N1 Co1 N3 88.96(16) . 8_565 ?
N2 Co1 N3 89.79(19) 8_565 8_565 ?
N2 Co1 N3 178.54(16) . 8_565 ?
O1A Co1 N3 84.8(5) . . ?
N4B Co1 N3 90.3(3) . . ?
N1 Co1 N3 88.96(16) . . ?
N2 Co1 N3 178.54(16) 8_565 . ?
N2 Co1 N3 89.79(19) . . ?
N3 Co1 N3 91.1(2) 8_565 . ?
O4 N5 O3 120.1(3) . 8_565 ?
O4 N5 O3 120.1(3) . . ?
O3 N5 O3 119.7(6) 8_565 . ?
N4A O1A Co1 123.3(17) . . ?
O2A N4A O1A 119.1(19) . . ?
O1B N4B O2B 122.4(14) . . ?
O1B N4B Co1 118.2(10) . . ?
O2B N4B Co1 119.5(12) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2 Co1 O1A N4A 44.78(13) 8_565 . . . ?
N2 Co1 O1A N4A -44.78(13) . . . . ?
N3 Co1 O1A N4A 134.19(13) 8_565 . . . ?
N3 Co1 O1A N4A -134.19(13) . . . . ?
Co1 O1A N4A O2A 180.000(4) . . . . ?

_refine_diff_density_max         0.889
_refine_diff_density_min         -0.765
_refine_diff_density_rms         0.121

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ClNO3_5
_database_code_depnum_ccdc_archive 'CCDC 1536481'
_audit_update_record             
;
2017-03-07 deposited with the CCDC.
2018-01-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            
nitro-nitrito-pentaammine-Co(III)-chloride-nitrate
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Cl Co H15 N7 O5'
_chemical_formula_weight         287.57

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Cl Cl 0.0549 0.0527 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.2140 0.3544 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0006 0.0010 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0018 0.0018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x, y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z-1/2'
'x, -y-1/2, z'

_cell_length_a                   14.6166(11)
_cell_length_b                   7.4465(3)
_cell_length_c                   9.5286(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1037.12(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    588
_cell_measurement_theta_min      2.0080
_cell_measurement_theta_max      16.1960

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.842
_exptl_crystal_F_000             592
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.01
_exptl_absorpt_coefficient_mu    0.427
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.11761
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      295(2)
_diffrn_radiation_wavelength     0.4109
_diffrn_radiation_type           ?
_diffrn_source                   synchrotron
_diffrn_measurement_device_type  '1-circle goniometer'
_diffrn_measurement_method       ω-scan
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            4384
_diffrn_reflns_av_unetI/netI     0.0596
_diffrn_reflns_av_R_equivalents  0.0818
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         2.007
_diffrn_reflns_theta_max         14.879
_diffrn_reflns_theta_full        14.273
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measured_fraction_theta_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_point_group_measured_fraction_full 0.986
_reflns_number_total             1121
_reflns_number_gt                811
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0684P)²+1.5784P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         1121
_refine_ls_number_parameters     95
_refine_ls_number_restraints     90
_refine_ls_R_factor_all          0.0756
_refine_ls_R_factor_gt           0.0564
_refine_ls_wR_factor_ref         0.1676
_refine_ls_wR_factor_gt          0.1381
_refine_ls_goodness_of_fit_ref   1.133
_refine_ls_restrained_S_all      1.096
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl 0.35049(13) 0.250000 0.51379(18) 0.0448(5) Uani 1 2 d S T P . .
Co1 Co 0.13421(6) 0.250000 0.79107(9) 0.0355(4) Uani 1 2 d S T P . .
N1 N 0.1231(4) 0.250000 0.5868(6) 0.0389(13) Uani 1 2 d S T P A .
H1A H 0.064218 0.250000 0.563073 0.047 Uiso 0.5 2 calc R U P . .
H1B H 0.150032 0.347586 0.552106 0.047 Uiso 0.25 1 calc R U P . .
H1C H 0.150032 0.152414 0.552106 0.047 Uiso 0.25 1 calc R U P . .
H1D H 0.178636 0.250000 0.548450 0.047 Uiso 0.5 2 calc R U P . .
H1E H 0.092822 0.152414 0.559417 0.047 Uiso 0.25 1 calc R U P . .
H1F H 0.092823 0.347586 0.559417 0.047 Uiso 0.25 1 calc R U P . .
N2 N 0.0396(3) 0.0647(5) 0.8115(4) 0.0461(10) Uani 1 1 d . . . . .
H2A H 0.014594 0.042268 0.728228 0.055 Uiso 0.5 1 calc R U P . .
H2B H 0.064777 -0.035279 0.845129 0.055 Uiso 0.5 1 calc R U P . .
H2C H -0.003309 0.103203 0.870504 0.055 Uiso 0.5 1 calc R U P . .
H2D H 0.036114 0.031193 0.901012 0.055 Uiso 0.5 1 calc R U P . .
H2E H -0.014070 0.108740 0.784112 0.055 Uiso 0.5 1 calc R U P . .
H2F H 0.054017 -0.029742 0.758736 0.055 Uiso 0.5 1 calc R U P . .
N3 N 0.2269(3) 0.0616(5) 0.7764(4) 0.0442(10) Uani 1 1 d . . . . .
H3A H 0.231150 0.025351 0.687644 0.053 Uiso 0.5 1 calc R U P . .
H3B H 0.280734 0.104492 0.804494 0.053 Uiso 0.5 1 calc R U P . .
H3C H 0.211108 -0.030831 0.830443 0.053 Uiso 0.5 1 calc R U P . .
H3D H 0.250845 0.040657 0.860743 0.053 Uiso 0.5 1 calc R U P . .
H3E H 0.201260 -0.038484 0.743893 0.053 Uiso 0.5 1 calc R U P . .
H3F H 0.270886 0.096839 0.717944 0.053 Uiso 0.5 1 calc R U P . .
N5 N 0.4061(5) 0.250000 1.0083(6) 0.0460(14) Uani 1 2 d S T P . .
O3 O 0.4087(3) 0.1064(5) 0.9439(4) 0.0655(12) Uani 1 1 d . . . . .
O4 O 0.3974(6) 0.250000 1.1383(7) 0.086(2) Uani 1 2 d S T P . .
O1A O 0.1649(8) 0.250000 0.9848(14) 0.050(2) Uani 0.607(10) 2 d DS TU P A 1
O2A O 0.1299(6) 0.250000 1.1989(8) 0.057(2) Uani 0.607(10) 2 d DS TU P A 1
N4A N 0.1047(10) 0.250000 1.0766(16) 0.058(2) Uani 0.607(10) 2 d DS TU P A 1
O1B O 0.2223(9) 0.250000 1.0455(14) 0.057(2) Uani 0.393(10) 2 d DS TU P A 2
O2B O 0.0766(11) 0.250000 1.068(2) 0.055(3) Uani 0.393(10) 2 d DS TU P A 2
N4B N 0.1456(14) 0.250000 0.995(3) 0.053(3) Uani 0.393(10) 2 d DS TU P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O1A 1.900(13) . ?
Co1 N4B 1.95(3) . ?
Co1 N1 1.953(6) . ?
Co1 N3 1.956(4) . ?
Co1 N3 1.956(4) 8_565 ?
Co1 N2 1.963(4) 8_565 ?
Co1 N2 1.963(4) . ?
N5 O3 1.234(4) 8_565 ?
N5 O3 1.234(4) . ?
N5 O4 1.246(9) . ?
O1A N4A 1.241(14) . ?
O2A N4A 1.222(14) . ?
O1B N4B 1.222(18) . ?
O2B N4B 1.227(17) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1A Co1 N1 171.1(4) . . ?
N4B Co1 N1 179.9(6) . . ?
O1A Co1 N3 84.6(3) . . ?
N4B Co1 N3 90.7(4) . . ?
N1 Co1 N3 89.22(16) . . ?
O1A Co1 N3 84.6(3) . 8_565 ?
N1 Co1 N3 89.22(16) . 8_565 ?
N3 Co1 N3 91.7(2) . 8_565 ?
O1A Co1 N2 94.0(3) . 8_565 ?
N1 Co1 N2 92.32(17) . 8_565 ?
N3 Co1 N2 178.09(16) . 8_565 ?
N3 Co1 N2 89.48(19) 8_565 8_565 ?
O1A Co1 N2 94.0(3) . . ?
N4B Co1 N2 87.8(4) . . ?
N1 Co1 N2 92.32(17) . . ?
N3 Co1 N2 89.48(19) . . ?
N3 Co1 N2 178.09(17) 8_565 . ?
N2 Co1 N2 89.3(3) 8_565 . ?
O3 N5 O3 120.2(6) 8_565 . ?
O3 N5 O4 119.9(3) 8_565 . ?
O3 N5 O4 119.9(3) . . ?
N4A O1A Co1 121.2(10) . . ?
O2A N4A O1A 117.2(13) . . ?
O1B N4B O2B 122(2) . . ?
O1B N4B Co1 118.2(16) . . ?
O2B N4B Co1 119.9(16) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N3 Co1 O1A N4A -133.90(12) . . . . ?
N3 Co1 O1A N4A 133.90(12) 8_565 . . . ?
N2 Co1 O1A N4A 44.80(13) 8_565 . . . ?
N2 Co1 O1A N4A -44.80(13) . . . . ?
Co1 O1A N4A O2A 180.000(3) . . . . ?

_refine_diff_density_max         1.140
_refine_diff_density_min         -0.758
_refine_diff_density_rms         0.123

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ClNO3_11
_database_code_depnum_ccdc_archive 'CCDC 1536487'
_audit_update_record             
;
2017-03-07 deposited with the CCDC.
2018-01-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            nitrito-pentaammine-Co(III)-chloride-nitrate
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Cl Co H15 N7 O5'
_chemical_formula_weight         287.57

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Cl Cl 0.0549 0.0527 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.2140 0.3544 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0006 0.0010 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0018 0.0018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x, y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z-1/2'
'x, -y-1/2, z'

_cell_length_a                   14.4836(12)
_cell_length_b                   7.5409(4)
_cell_length_c                   9.4574(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1032.92(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    625
_cell_measurement_theta_min      1.9970
_cell_measurement_theta_max      15.8200

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.849
_exptl_crystal_F_000             592
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.01
_exptl_absorpt_coefficient_mu    0.428
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.28257
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      295(2)
_diffrn_radiation_wavelength     0.4109
_diffrn_radiation_type           ?
_diffrn_source                   synchrotron
_diffrn_measurement_device_type  '1-circle goniometer'
_diffrn_measurement_method       ω-scan
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            4477
_diffrn_reflns_av_unetI/netI     0.0467
_diffrn_reflns_av_R_equivalents  0.0638
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         1.997
_diffrn_reflns_theta_max         14.881
_diffrn_reflns_theta_full        14.273
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measured_fraction_theta_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_point_group_measured_fraction_full 0.980
_reflns_number_total             1108
_reflns_number_gt                826
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0796P)²+1.5813P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         1108
_refine_ls_number_parameters     76
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0725
_refine_ls_R_factor_gt           0.0550
_refine_ls_wR_factor_ref         0.1751
_refine_ls_wR_factor_gt          0.1457
_refine_ls_goodness_of_fit_ref   1.144
_refine_ls_restrained_S_all      1.144
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl 0.35265(13) 0.250000 0.51071(19) 0.0438(5) Uani 1 2 d S T P . .
Co1 Co 0.13565(6) 0.250000 0.78839(9) 0.0351(4) Uani 1 2 d S T P . .
N1 N 0.1232(4) 0.250000 0.5836(6) 0.0429(13) Uani 1 2 d S T P . .
H1A H 0.063574 0.250000 0.560647 0.052 Uiso 0.5 2 calc R U P . .
H1B H 0.150099 0.346366 0.548269 0.052 Uiso 0.25 1 calc R U P . .
H1C H 0.150099 0.153634 0.548269 0.052 Uiso 0.25 1 calc R U P . .
H1D H 0.178941 0.250000 0.544142 0.052 Uiso 0.5 2 calc R U P . .
H1E H 0.092416 0.153634 0.556521 0.052 Uiso 0.25 1 calc R U P . .
H1F H 0.092416 0.346366 0.556521 0.052 Uiso 0.25 1 calc R U P . .
N2 N 0.0401(3) 0.0674(5) 0.8124(5) 0.0469(10) Uani 1 1 d . . . . .
H2A H 0.014409 0.043677 0.729012 0.056 Uiso 0.5 1 calc R U P . .
H2B H 0.065650 -0.030810 0.847039 0.056 Uiso 0.5 1 calc R U P . .
H2C H -0.002873 0.106501 0.871863 0.056 Uiso 0.5 1 calc R U P . .
H2D H 0.037049 0.035901 0.902931 0.056 Uiso 0.5 1 calc R U P . .
H2E H -0.014193 0.110388 0.784904 0.056 Uiso 0.5 1 calc R U P . .
H2F H 0.054330 -0.026923 0.760080 0.056 Uiso 0.5 1 calc R U P . .
N3 N 0.2291(3) 0.0636(5) 0.7716(4) 0.0446(10) Uani 1 1 d . . . . .
H3A H 0.233162 0.028948 0.681897 0.054 Uiso 0.5 1 calc R U P . .
H3B H 0.283539 0.105485 0.799963 0.054 Uiso 0.5 1 calc R U P . .
H3C H 0.213220 -0.028245 0.825437 0.054 Uiso 0.5 1 calc R U P . .
H3D H 0.253452 0.041844 0.856301 0.054 Uiso 0.5 1 calc R U P . .
H3E H 0.203075 -0.034693 0.738235 0.054 Uiso 0.5 1 calc R U P . .
H3F H 0.273394 0.099037 0.712761 0.054 Uiso 0.5 1 calc R U P . .
N5 N 0.4009(4) 0.250000 1.0126(6) 0.0412(13) Uani 1 2 d S T P . .
O3 O 0.4082(3) 0.1076(5) 0.9484(5) 0.0655(12) Uani 1 1 d . . . . .
O4 O 0.3853(5) 0.250000 1.1417(6) 0.0740(19) Uani 1 2 d S T P . .
O1 O 0.1662(5) 0.250000 0.9860(5) 0.0556(14) Uani 1 2 d S T P . .
O2 O 0.1274(4) 0.250000 1.2000(6) 0.0620(17) Uani 1 2 d S T P . .
N4 N 0.1016(6) 0.250000 1.0767(7) 0.066(2) Uani 1 2 d S T P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O1 1.921(5) . ?
Co1 N1 1.945(6) . ?
Co1 N3 1.958(4) 8_565 ?
Co1 N3 1.958(4) . ?
Co1 N2 1.965(4) . ?
Co1 N2 1.965(4) 8_565 ?
N5 O3 1.238(5) 8_565 ?
N5 O3 1.238(5) . ?
N5 O4 1.242(8) . ?
O1 N4 1.269(9) . ?
O2 N4 1.224(9) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Co1 N1 172.0(3) . . ?
O1 Co1 N3 85.38(18) . 8_565 ?
N1 Co1 N3 89.07(17) . 8_565 ?
O1 Co1 N3 85.38(18) . . ?
N1 Co1 N3 89.07(17) . . ?
N3 Co1 N3 91.7(2) 8_565 . ?
O1 Co1 N2 92.85(19) . . ?
N1 Co1 N2 92.83(18) . . ?
N3 Co1 N2 177.69(17) 8_565 . ?
N3 Co1 N2 89.6(2) . . ?
O1 Co1 N2 92.85(19) . 8_565 ?
N1 Co1 N2 92.83(18) . 8_565 ?
N3 Co1 N2 89.6(2) 8_565 8_565 ?
N3 Co1 N2 177.69(17) . 8_565 ?
N2 Co1 N2 89.0(3) . 8_565 ?
O3 N5 O3 120.3(6) 8_565 . ?
O3 N5 O4 119.8(3) 8_565 . ?
O3 N5 O4 119.8(3) . . ?
N4 O1 Co1 119.2(6) . . ?
O2 N4 O1 114.7(8) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co1 O1 N4 O2 180.000(2) . . . . ?

_refine_diff_density_max         0.600
_refine_diff_density_min         -0.945
_refine_diff_density_rms         0.164

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ClNO3_10
_database_code_depnum_ccdc_archive 'CCDC 1536486'
_audit_update_record             
;
2017-03-07 deposited with the CCDC.
2018-01-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            nitro-pentaammine-Co(III)-chloride-nitrate
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Cl Co H15 N7 O5'
_chemical_formula_weight         287.57

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Cl Cl 0.0549 0.0527 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.2140 0.3544 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0006 0.0010 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0018 0.0018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x, y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z-1/2'
'x, -y-1/2, z'

_cell_length_a                   14.8308(13)
_cell_length_b                   7.2957(4)
_cell_length_c                   9.6188(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1040.77(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    645
_cell_measurement_theta_min      2.0040
_cell_measurement_theta_max      16.3670

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.835
_exptl_crystal_F_000             592
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.01
_exptl_absorpt_coefficient_mu    0.425
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.18657
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      295(2)
_diffrn_radiation_wavelength     0.4109
_diffrn_radiation_type           ?
_diffrn_source                   synchrotron
_diffrn_measurement_device_type  '1-circle goniometer'
_diffrn_measurement_method       ω-scan
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            4451
_diffrn_reflns_av_unetI/netI     0.0537
_diffrn_reflns_av_R_equivalents  0.0685
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.025
_diffrn_reflns_theta_max         14.879
_diffrn_reflns_theta_full        14.273
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measured_fraction_theta_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_point_group_measured_fraction_full 0.989
_reflns_number_total             1123
_reflns_number_gt                825
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0579P)²+1.5827P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         1123
_refine_ls_number_parameters     76
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0681
_refine_ls_R_factor_gt           0.0485
_refine_ls_wR_factor_ref         0.1495
_refine_ls_wR_factor_gt          0.1191
_refine_ls_goodness_of_fit_ref   1.165
_refine_ls_restrained_S_all      1.165
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl 0.34842(11) 0.250000 0.51874(16) 0.0381(4) Uani 1 2 d S T P . .
Co1 Co 0.13305(5) 0.250000 0.79585(8) 0.0282(3) Uani 1 2 d S T P . .
N1 N 0.1241(4) 0.250000 0.5913(5) 0.0338(12) Uani 1 2 d S T P . .
H1A H 0.162835 0.330891 0.556382 0.041 Uiso 0.25 1 calc R U P . .
H1B H 0.137027 0.138749 0.559080 0.041 Uiso 0.25 1 calc R U P . .
H1C H 0.068261 0.280360 0.566267 0.041 Uiso 0.25 1 calc R U P . .
H1D H 0.082580 0.169109 0.564770 0.041 Uiso 0.25 1 calc R U P . .
H1E H 0.108389 0.361251 0.562073 0.041 Uiso 0.25 1 calc R U P . .
H1F H 0.177154 0.219640 0.554886 0.041 Uiso 0.25 1 calc R U P . .
N2 N 0.0398(3) 0.0614(5) 0.8129(4) 0.0375(9) Uani 1 1 d . . . . .
H2A H 0.019207 0.032435 0.728852 0.045 Uiso 0.5 1 calc R U P . .
H2B H 0.063158 -0.037820 0.852942 0.045 Uiso 0.5 1 calc R U P . .
H2C H -0.005295 0.103879 0.864743 0.045 Uiso 0.5 1 calc R U P . .
H2D H 0.032173 0.033228 0.902173 0.045 Uiso 0.5 1 calc R U P . .
H2E H -0.011778 0.103482 0.778083 0.045 Uiso 0.5 1 calc R U P . .
H2F H 0.056674 -0.038216 0.766281 0.045 Uiso 0.5 1 calc R U P . .
N3 N 0.2256(3) 0.0578(5) 0.7820(4) 0.0372(8) Uani 1 1 d . . . . .
H3A H 0.233673 0.027916 0.693152 0.045 Uiso 0.5 1 calc R U P . .
H3B H 0.277222 0.099004 0.817306 0.045 Uiso 0.5 1 calc R U P . .
H3C H 0.207771 -0.040648 0.829280 0.045 Uiso 0.5 1 calc R U P . .
H3D H 0.245438 0.029598 0.866673 0.045 Uiso 0.5 1 calc R U P . .
H3E H 0.201889 -0.041489 0.742519 0.045 Uiso 0.5 1 calc R U P . .
H3F H 0.271339 0.098163 0.730546 0.045 Uiso 0.5 1 calc R U P . .
N5 N 0.4118(4) 0.250000 1.0005(5) 0.0342(12) Uani 1 2 d S T P . .
O3 O 0.4105(3) 0.1021(5) 0.9356(4) 0.0566(10) Uani 1 1 d . . . . .
O4 O 0.4118(4) 0.250000 1.1286(5) 0.0652(16) Uani 1 2 d S T P . .
O1 O 0.2231(4) 0.250000 1.0466(5) 0.0522(13) Uani 1 2 d S T P . .
O2 O 0.0803(4) 0.250000 1.0719(5) 0.0514(13) Uani 1 2 d S T P . .
N4 N 0.1473(4) 0.250000 0.9929(5) 0.0354(12) Uani 1 2 d S T P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 N4 1.908(5) . ?
Co1 N2 1.958(4) . ?
Co1 N2 1.958(4) 8_565 ?
Co1 N3 1.967(4) 8_565 ?
Co1 N3 1.967(4) . ?
Co1 N1 1.972(5) . ?
N5 O4 1.233(7) . ?
N5 O3 1.247(4) 8_565 ?
N5 O3 1.247(4) . ?
O1 N4 1.237(7) . ?
O2 N4 1.251(7) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N4 Co1 N2 89.72(16) . . ?
N4 Co1 N2 89.72(16) . 8_565 ?
N2 Co1 N2 89.3(2) . 8_565 ?
N4 Co1 N3 89.41(16) . 8_565 ?
N2 Co1 N3 178.80(15) . 8_565 ?
N2 Co1 N3 89.85(17) 8_565 8_565 ?
N4 Co1 N3 89.41(16) . . ?
N2 Co1 N3 89.85(17) . . ?
N2 Co1 N3 178.80(15) 8_565 . ?
N3 Co1 N3 91.0(2) 8_565 . ?
N4 Co1 N1 177.5(2) . . ?
N2 Co1 N1 92.06(15) . . ?
N2 Co1 N1 92.06(15) 8_565 . ?
N3 Co1 N1 88.83(15) 8_565 . ?
N3 Co1 N1 88.83(15) . . ?
O4 N5 O3 120.0(3) . 8_565 ?
O4 N5 O3 120.0(3) . . ?
O3 N5 O3 119.9(5) 8_565 . ?
O1 N4 O2 118.0(5) . . ?
O1 N4 Co1 121.1(4) . . ?
O2 N4 Co1 121.0(5) . . ?


_refine_diff_density_max         1.034
_refine_diff_density_min         -0.890
_refine_diff_density_rms         0.134

