# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_Na-RTP
_database_code_depnum_ccdc_archive 'CCDC 1543100'
loop_
_audit_author_name
_audit_author_address
'Chao Shi '
;Jiangxi University of Science and Technology
China
;
_audit_update_record             
;
2020-01-29 deposited with the CCDC.	2020-01-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C6 Co N6 Na, 2(C3 H5 N2), H2 O'
_chemical_formula_sum            'C12 H12 Co N10 Na O'
_chemical_formula_weight         394.24

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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                   18.420(4)
_cell_length_b                   10.567(2)
_cell_length_c                   8.8377(18)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1720.2(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    11317
_cell_measurement_theta_min      3.005
_cell_measurement_theta_max      27.461

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.522
_exptl_crystal_F_000             800
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_absorpt_coefficient_mu    1.046
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Rigaku, SCXmini'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            11317
_diffrn_reflns_av_unetI/netI     0.0234
_diffrn_reflns_av_R_equivalents  0.0327
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         3.005
_diffrn_reflns_theta_max         27.461
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             2072
_reflns_number_gt                1858
_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-2014/7 (Sheldrick, 2014)'
_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)+(0.0293P)²+0.6880P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.0144(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         2066
_refine_ls_number_parameters     135
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0334
_refine_ls_R_factor_gt           0.0288
_refine_ls_wR_factor_ref         0.0694
_refine_ls_wR_factor_gt          0.0675
_refine_ls_goodness_of_fit_ref   1.131
_refine_ls_restrained_S_all      1.131
_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
C1 C 0.14969(8) 0.06951(16) 0.15240(17) 0.0237(3) Uani 1 1 d . . . . .
C2 C 0.05906(12) 0.2500 0.0513(2) 0.0252(5) Uani 1 2 d S T P . .
C3 C 0.20354(12) 0.2500 -0.0296(2) 0.0225(4) Uani 1 2 d S T P . .
C5 C 0.23766(12) 0.2500 0.2699(3) 0.0254(5) Uani 1 2 d S T P . .
C6 C 0.09958(12) 0.2500 0.3417(3) 0.0239(5) Uani 1 2 d S T P . .
C7 C 0.32787(11) 0.00172(19) 0.0344(2) 0.0399(4) Uani 1 1 d . . . . .
H7 H 0.2907 -0.0069 -0.0361 0.060 Uiso 1 1 calc R U . . .
C8 C 0.42936(12) 0.0568(2) 0.1438(2) 0.0507(5) Uani 1 1 d . . . . .
H8 H 0.4744 0.0938 0.1608 0.076 Uiso 1 1 calc R U . . .
C9 C 0.39247(11) -0.0182(2) 0.2396(2) 0.0468(5) Uani 1 1 d . . . . .
H9 H 0.4071 -0.0433 0.3357 0.070 Uiso 1 1 calc R U . . .
Co1 Co 0.15011(2) 0.2500 0.15498(3) 0.01839(11) Uani 1 2 d S T P . .
H1WA H 0.0015(14) -0.2500 0.387(2) 0.028 Uiso 1 2 d DS U P . .
H1WB H 0.0253(13) -0.2500 0.2404(19) 0.028 Uiso 1 2 d DS U P . .
N1 N 0.15000(8) -0.03898(15) 0.14775(17) 0.0352(4) Uani 1 1 d . . . . .
N2 N 0.00354(11) 0.2500 -0.0078(3) 0.0388(5) Uani 1 2 d S T P . .
N3 N 0.23568(12) 0.2500 -0.1416(2) 0.0317(5) Uani 1 2 d S T P . .
N5 N 0.28745(12) 0.2500 0.3480(3) 0.0420(6) Uani 1 2 d S T P . .
N6 N 0.06939(12) 0.2500 0.4548(2) 0.0363(5) Uani 1 2 d S T P . .
N7 N 0.32981(9) -0.05015(15) 0.16867(17) 0.0387(4) Uani 1 1 d . . . . .
H7A H 0.2962 -0.0971 0.2059 0.058 Uiso 1 1 d R U . . .
N8 N 0.38746(10) 0.06811(16) 0.01636(19) 0.0443(4) Uani 1 1 d . . . . .
H8A H 0.3987 0.1113 -0.0651 0.067 Uiso 1 1 d R U . . .
Na1 Na 0.12923(5) -0.2500 0.05247(12) 0.0345(2) Uani 1 2 d S T P . .
O1 O 0.03925(10) -0.2500 0.3293(2) 0.0373(4) Uani 1 2 d DS 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
C1 N1 1.147(2) . ?
C1 Co1 1.9074(17) . ?
C2 N2 1.148(3) . ?
C2 Co1 1.911(2) . ?
C3 N3 1.153(3) . ?
C3 Co1 1.905(2) . ?
C5 N5 1.148(3) . ?
C5 Co1 1.906(2) . ?
C6 N6 1.144(3) . ?
C6 Co1 1.894(2) . ?
C7 N7 1.307(2) . ?
C7 N8 1.312(3) . ?
C7 H7 0.9300 . ?
C8 C9 1.344(3) . ?
C8 N8 1.371(3) . ?
C8 H8 0.9300 . ?
C9 N7 1.356(3) . ?
C9 H9 0.9300 . ?
Co1 C1 1.9074(17) 8_565 ?
N1 Na1 2.4141(16) . ?
N2 Na1 2.477(2) 5 ?
N5 Na1 2.371(2) 2 ?
N7 H7A 0.8595 . ?
N8 H8A 0.8770 . ?
Na1 N5 2.371(2) 2_554 ?
Na1 N1 2.4140(16) 8 ?
Na1 N2 2.477(2) 5 ?
Na1 O1 2.955(2) . ?
Na1 H1WB 2.53(2) . ?
O1 H1WA 0.86(2) . ?
O1 H1WB 0.827(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
N1 C1 Co1 178.53(15) . . ?
N2 C2 Co1 178.4(2) . . ?
N3 C3 Co1 179.78(19) . . ?
N5 C5 Co1 175.2(2) . . ?
N6 C6 Co1 179.7(2) . . ?
N7 C7 N8 108.15(18) . . ?
N7 C7 H7 125.9 . . ?
N8 C7 H7 125.9 . . ?
C9 C8 N8 106.50(18) . . ?
C9 C8 H8 126.8 . . ?
N8 C8 H8 126.8 . . ?
C8 C9 N7 106.64(18) . . ?
C8 C9 H9 126.7 . . ?
N7 C9 H9 126.7 . . ?
C6 Co1 C3 178.33(9) . . ?
C6 Co1 C5 87.22(10) . . ?
C3 Co1 C5 91.10(9) . . ?
C6 Co1 C1 90.48(5) . 8_565 ?
C3 Co1 C1 89.53(5) . 8_565 ?
C5 Co1 C1 90.56(5) . 8_565 ?
C6 Co1 C1 90.48(5) . . ?
C3 Co1 C1 89.54(5) . . ?
C5 Co1 C1 90.56(5) . . ?
C1 Co1 C1 178.55(9) 8_565 . ?
C6 Co1 C2 89.22(9) . . ?
C3 Co1 C2 92.45(9) . . ?
C5 Co1 C2 176.44(10) . . ?
C1 Co1 C2 89.47(5) 8_565 . ?
C1 Co1 C2 89.46(5) . . ?
C1 N1 Na1 159.20(14) . . ?
C2 N2 Na1 162.1(2) . 5 ?
C5 N5 Na1 167.3(2) . 2 ?
C7 N7 C9 109.77(17) . . ?
C7 N7 H7A 124.7 . . ?
C9 N7 H7A 125.5 . . ?
C7 N8 C8 108.94(16) . . ?
C7 N8 H8A 125.1 . . ?
C8 N8 H8A 125.9 . . ?
N5 Na1 N1 99.39(5) 2_554 8 ?
N5 Na1 N1 99.39(5) 2_554 . ?
N1 Na1 N1 134.95(9) 8 . ?
N5 Na1 N2 121.17(9) 2_554 5 ?
N1 Na1 N2 102.25(5) 8 5 ?
N1 Na1 N2 102.25(5) . 5 ?
N5 Na1 O1 173.76(8) 2_554 . ?
N1 Na1 O1 78.47(5) 8 . ?
N1 Na1 O1 78.47(5) . . ?
N2 Na1 O1 65.07(7) 5 . ?
N5 Na1 H1WB 171.3(4) 2_554 . ?
N1 Na1 H1WB 83.75(16) 8 . ?
N1 Na1 H1WB 83.75(16) . . ?
N2 Na1 H1WB 50.1(4) 5 . ?
O1 Na1 H1WB 14.9(4) . . ?
Na1 O1 H1WA 160.5(16) . . ?
Na1 O1 H1WB 52.2(17) . . ?
H1WA O1 H1WB 108(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
N8 C8 C9 N7 0.0(2) . . . . ?
N8 C7 N7 C9 -0.7(2) . . . . ?
C8 C9 N7 C7 0.5(2) . . . . ?
N7 C7 N8 C8 0.7(2) . . . . ?
C9 C8 N8 C7 -0.4(2) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N8 H8A O1 0.88 2.08 2.872(2) 149.8 2_554
N7 H7A N3 0.86 2.18 2.954(2) 149.0 2
O1 H1WA N6 0.86(2) 1.91(2) 2.765(3) 169(2) 5_556
C8 H8 N6 0.93 2.61 3.403(3) 143.2 6_656
O1 H1WA N6 0.86(2) 1.91(2) 2.765(3) 169(2) 5_556
N7 H7A N3 0.86 2.18 2.954(2) 149.0 2
N8 H8A O1 0.88 2.08 2.872(2) 149.8 2_554
C8 H8 N6 0.93 2.61 3.403(3) 143.2 6_656
O1 H1WA N6 0.86(2) 1.91(2) 2.765(3) 169(2) 5_556
N7 H7A N3 0.86 2.18 2.954(2) 149.0 2
N8 H8A O1 0.88 2.08 2.872(2) 149.8 2_554

_refine_diff_density_max         0.305
_refine_diff_density_min         -0.347
_refine_diff_density_rms         0.074

####################################################################### 
# 
# 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_Rb-LTP
_database_code_depnum_ccdc_archive 'CCDC 1543103'
loop_
_audit_author_name
_audit_author_address
'Chao Shi '
;Jiangxi University of Science and Technology
China
;
_audit_update_record             
;
2020-01-29 deposited with the CCDC.	2020-01-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C6 Co N6 Rb, 2(C3 H5 N2)'
_chemical_formula_sum            'C12 H10 Co N10 Rb'
_chemical_formula_weight         438.70

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rb Rb -0.9393 2.9676 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   13.61(2)
_cell_length_b                   8.824(11)
_cell_length_c                   15.27(2)
_cell_angle_alpha                90
_cell_angle_beta                 111.68(2)
_cell_angle_gamma                90
_cell_volume                     1704(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    93(2)
_cell_measurement_reflns_used    8204
_cell_measurement_theta_min      2.815
_cell_measurement_theta_max      31.946

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.710
_exptl_crystal_F_000             864
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_absorpt_coefficient_mu    3.862
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.55963
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.39a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      93(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Rigaku, SCXmini'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            8204
_diffrn_reflns_av_unetI/netI     0.0552
_diffrn_reflns_av_R_equivalents  0.0843
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.815
_diffrn_reflns_theta_max         31.946
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.810
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.810
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.810
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             2942
_reflns_number_gt                1719
_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-2014/7 (Sheldrick, 2014)'
_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)+(0.1608P)²+10.9032P] 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         2385
_refine_ls_number_parameters     111
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1071
_refine_ls_R_factor_gt           0.0889
_refine_ls_wR_factor_ref         0.2788
_refine_ls_wR_factor_gt          0.2648
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_restrained_S_all      1.113
_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
C1 C 0.3341(5) -0.0880(6) 0.0694(4) 0.0221(12) Uani 1 1 d . . . . .
C2 C 0.6625(5) 0.2694(6) 0.0728(4) 0.0191(11) Uani 1 1 d . . . . .
C3 C 0.3342(4) 0.6061(6) 0.0879(4) 0.0223(12) Uani 1 1 d . . . . .
C4 C 0.1262(5) 0.3820(11) 0.1281(5) 0.038(2) Uani 1 1 d . . . . .
H4A H 0.1297 0.4872 0.1305 0.046 Uiso 1 1 calc R U . . .
C5 C 0.1239(7) 0.2926(12) 0.1947(6) 0.040(2) Uani 1 1 d . . . . .
H5A H 0.1259 0.3216 0.2539 0.048 Uiso 1 1 calc R U . . .
C6 C 0.1176(6) 0.1528(11) 0.0733(7) 0.046(2) Uani 1 1 d . . . . .
H6A H 0.1142 0.0715 0.0335 0.055 Uiso 1 1 calc R U . . .
Co1 Co 0.2500 -0.2500 0.0000 0.0085(3) Uani 1 2 d S . P . .
N1 N 0.3797(4) 0.0157(6) 0.1101(4) 0.0318(13) Uani 1 1 d . . . . .
N2 N 0.6131(5) 0.2831(9) 0.1182(4) 0.0321(14) Uani 1 1 d . . . . .
N3 N 0.3810(4) 0.5139(6) 0.1401(4) 0.0340(15) Uani 1 1 d . . . . .
N4 N 0.1226(5) 0.2941(10) 0.0546(5) 0.0382(16) Uani 1 1 d . . . . .
H4B H 0.1236 0.3282 0.0022 0.046 Uiso 1 1 calc R U . . .
N5 N 0.1180(5) 0.1455(8) 0.1610(6) 0.049(2) Uani 1 1 d . . . . .
H5B H 0.1151 0.0642 0.1910 0.059 Uiso 1 1 calc R U . . .
Rb1 Rb 0.5000 0.24724(6) 0.2500 0.0098(3) 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
C1 N1 1.151(8) . ?
C1 Co1 1.892(6) . ?
C2 N2 1.139(8) . ?
C2 Co1 1.913(6) 3 ?
C3 N3 1.152(7) . ?
C3 Co1 1.895(6) 1_565 ?
C4 C5 1.297(13) . ?
C4 N4 1.350(11) . ?
C4 H4A 0.9300 . ?
C5 N5 1.388(12) . ?
C5 H5A 0.9300 . ?
C6 N4 1.287(13) . ?
C6 N5 1.339(14) . ?
C6 H6A 0.9300 . ?
Co1 C1 1.892(6) 7_545 ?
Co1 C3 1.895(6) 7 ?
Co1 C3 1.895(6) 1_545 ?
Co1 C2 1.913(6) 3_445 ?
Co1 C2 1.913(6) 5_655 ?
N1 Rb1 2.972(6) . ?
N2 Rb1 2.968(5) . ?
N3 Rb1 2.995(6) . ?
N4 H4B 0.8600 . ?
N5 H5B 0.8600 . ?
Rb1 N2 2.968(5) 2_655 ?
Rb1 N1 2.972(6) 2_655 ?
Rb1 N3 2.995(6) 2_655 ?

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
N1 C1 Co1 175.8(5) . . ?
N2 C2 Co1 177.8(5) . 3 ?
N3 C3 Co1 176.5(5) . 1_565 ?
C5 C4 N4 107.4(9) . . ?
C5 C4 H4A 126.3 . . ?
N4 C4 H4A 126.3 . . ?
C4 C5 N5 107.0(8) . . ?
C4 C5 H5A 126.5 . . ?
N5 C5 H5A 126.5 . . ?
N4 C6 N5 106.7(7) . . ?
N4 C6 H6A 126.7 . . ?
N5 C6 H6A 126.7 . . ?
C1 Co1 C1 180.0 7_545 . ?
C1 Co1 C3 91.6(3) 7_545 7 ?
C1 Co1 C3 88.4(3) . 7 ?
C1 Co1 C3 88.4(3) 7_545 1_545 ?
C1 Co1 C3 91.6(3) . 1_545 ?
C3 Co1 C3 180.0(4) 7 1_545 ?
C1 Co1 C2 90.9(2) 7_545 3_445 ?
C1 Co1 C2 89.1(2) . 3_445 ?
C3 Co1 C2 90.5(3) 7 3_445 ?
C3 Co1 C2 89.5(3) 1_545 3_445 ?
C1 Co1 C2 89.1(2) 7_545 5_655 ?
C1 Co1 C2 90.9(2) . 5_655 ?
C3 Co1 C2 89.5(3) 7 5_655 ?
C3 Co1 C2 90.5(3) 1_545 5_655 ?
C2 Co1 C2 180.0(3) 3_445 5_655 ?
C1 N1 Rb1 168.2(6) . . ?
C2 N2 Rb1 166.9(6) . . ?
C3 N3 Rb1 171.4(6) . . ?
C6 N4 C4 111.2(7) . . ?
C6 N4 H4B 124.4 . . ?
C4 N4 H4B 124.4 . . ?
C6 N5 C5 107.7(6) . . ?
C6 N5 H5B 126.1 . . ?
C5 N5 H5B 126.1 . . ?
N2 Rb1 N2 167.7(3) 2_655 . ?
N2 Rb1 N1 82.65(18) 2_655 2_655 ?
N2 Rb1 N1 105.9(2) . 2_655 ?
N2 Rb1 N1 105.9(2) 2_655 . ?
N2 Rb1 N1 82.65(18) . . ?
N1 Rb1 N1 93.2(3) 2_655 . ?
N2 Rb1 N3 81.1(2) 2_655 2_655 ?
N2 Rb1 N3 89.28(18) . 2_655 ?
N1 Rb1 N3 95.55(17) 2_655 2_655 ?
N1 Rb1 N3 169.5(2) . 2_655 ?
N2 Rb1 N3 89.29(18) 2_655 . ?
N2 Rb1 N3 81.1(2) . . ?
N1 Rb1 N3 169.5(2) 2_655 . ?
N1 Rb1 N3 95.55(17) . . ?
N3 Rb1 N3 76.4(3) 2_655 . ?

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
N4 C4 C5 N5 -0.5(7) . . . . ?
N5 C6 N4 C4 -0.1(9) . . . . ?
C5 C4 N4 C6 0.4(8) . . . . ?
N4 C6 N5 C5 -0.1(9) . . . . ?
C4 C5 N5 C6 0.4(9) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N5 H5B N3 0.86 2.60 3.248(11) 133.1 4_545
N4 H4B N1 0.86 2.19 3.015(10) 161.3 7
C4 H4A N2 0.93 2.62 3.545(13) 171.9 3_455
N5 H5B N3 0.86 2.60 3.248(11) 133.1 4_545
N4 H4B N1 0.86 2.19 3.015(10) 161.3 7
C4 H4A N2 0.93 2.62 3.545(13) 171.9 3_455
N5 H5B N3 0.86 2.60 3.248(11) 133.1 4_545
N4 H4B N1 0.86 2.19 3.015(10) 161.3 7
C4 H4A N2 0.93 2.62 3.545(13) 171.9 3_455
N5 H5B N3 0.86 2.60 3.248(11) 133.1 4_545
N4 H4B N1 0.86 2.19 3.015(10) 161.3 7
C4 H4A N2 0.93 2.62 3.545(13) 171.9 3_455
N5 H5B N3 0.86 2.60 3.248(11) 133.1 4_545
N4 H4B N1 0.86 2.19 3.015(10) 161.3 7
C4 H4A N2 0.93 2.62 3.545(13) 171.9 3_455
N4 H4B N1 0.86 2.19 3.015(10) 161.3 7
N5 H5B N3 0.86 2.60 3.248(11) 133.1 4_545
C4 H4A N2 0.93 2.62 3.545(13) 171.9 3_455
C5 H5A N1 0.93 2.72 3.588(11) 156.6 4
N4 H4B N1 0.86 2.19 3.015(10) 161.3 7
N5 H5B N3 0.86 2.60 3.248(11) 133.1 4_545
C4 H4A N2 0.93 2.62 3.545(13) 171.9 3_455
C5 H5A N1 0.93 2.72 3.588(11) 156.6 4
N4 H4B N1 0.86 2.19 3.015(10) 161.3 7
N5 H5B N3 0.86 2.60 3.248(11) 133.1 4_545
C4 H4A N2 0.93 2.62 3.545(13) 171.9 3_455
N5 H5B N3 0.86 2.60 3.248(11) 133.1 4_545
N4 H4B N1 0.86 2.19 3.015(10) 161.3 7
C4 H4A N2 0.93 2.62 3.545(13) 171.9 3_455
N5 H5B N3 0.86 2.60 3.248(11) 133.1 4_545
N4 H4B N1 0.86 2.19 3.015(10) 161.3 7
C5 H5A N1 0.93 2.72 3.588(11) 156.6 4
C4 H4A N2 0.93 2.62 3.545(13) 171.9 3_455
N5 H5B N3 0.86 2.60 3.248(11) 133.1 4_545
N4 H4B N1 0.86 2.19 3.015(10) 161.3 7
C5 H5A N1 0.93 2.72 3.588(11) 156.6 4
C4 H4A N2 0.93 2.62 3.545(13) 171.9 3_455
N5 H5B N3 0.86 2.60 3.248(11) 133.1 4_545
N4 H4B N1 0.86 2.19 3.015(10) 161.3 7
C4 H4A N2 0.93 2.62 3.545(13) 171.9 3_455
N4 H4B N1 0.86 2.19 3.015(10) 161.3 7
N5 H5B N3 0.86 2.60 3.248(11) 133.1 4_545
C4 H4A N2 0.93 2.62 3.545(13) 171.9 3_455
N4 H4B N1 0.86 2.19 3.015(10) 161.3 7
N5 H5B N3 0.86 2.60 3.248(11) 133.1 4_545
C4 H4A N2 0.93 2.62 3.545(13) 171.9 3_455
N4 H4B N1 0.86 2.19 3.015(10) 161.3 7
N5 H5B N3 0.86 2.60 3.248(11) 133.1 4_545
C4 H4A N2 0.93 2.62 3.545(13) 171.9 3_455
N4 H4B N1 0.86 2.19 3.015(10) 161.3 7
N5 H5B N3 0.86 2.60 3.248(11) 133.1 4_545
C4 H4A N2 0.93 2.62 3.545(13) 171.9 3_455
N4 H4B N1 0.86 2.19 3.015(10) 161.3 7
N5 H5B N3 0.86 2.60 3.248(11) 133.1 4_545
C4 H4A N2 0.93 2.62 3.545(13) 171.9 3_455
N4 H4B N1 0.86 2.19 3.015(10) 161.3 7
N5 H5B N3 0.86 2.60 3.248(11) 133.1 4_545

_refine_diff_density_max         2.568
_refine_diff_density_min         -2.097
_refine_diff_density_rms         0.308

# start Validation Reply Form
_vrf_PLAT112_Rb-LTP              
;
PROBLEM: ADDSYM ADDSYM Detects New (Pseudo) Symm. Elem.        B        100 %Fit 
RESPONSE: The structure had been gleaned from an actual PLATON run.
 Low temperature resulted in poor quality of the crystal. 
;
# end Validation Reply Form

####################################################################### 
# 
# 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_Rb-ITP
_database_code_depnum_ccdc_archive 'CCDC 1543102'
loop_
_audit_author_name
_audit_author_address
'Chao Shi '
;Jiangxi University of Science and Technology
China
;
_audit_update_record             
;
2020-01-29 deposited with the CCDC.	2020-01-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C6 Co N6 Rb, 2(C3 H5 N2)'
_chemical_formula_sum            'C12 H10 Co N10 Rb'
_chemical_formula_weight         438.70

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rb Rb -0.9393 2.9676 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3'
_space_group_name_Hall           '-R 3'

_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'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   8.8569(3)
_cell_length_b                   8.8569(3)
_cell_length_c                   19.0362(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     1293.23(12)
_cell_formula_units_Z            3
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    4519
_cell_measurement_theta_min      2.863
_cell_measurement_theta_max      31.725

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.690
_exptl_crystal_F_000             1404
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_absorpt_coefficient_mu    3.794
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.64473
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.39a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      193(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Rigaku, SCXmini'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            4519
_diffrn_reflns_av_unetI/netI     0.0225
_diffrn_reflns_av_R_equivalents  0.0392
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.863
_diffrn_reflns_theta_max         31.725
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.878
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.878
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.878
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             856
_reflns_number_gt                777
_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-2014/7 (Sheldrick, 2014)'
_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)+(0.1148P)²+27.4949P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         856
_refine_ls_number_parameters     60
_refine_ls_number_restraints     40
_refine_ls_R_factor_all          0.0784
_refine_ls_R_factor_gt           0.0748
_refine_ls_wR_factor_ref         0.2415
_refine_ls_wR_factor_gt          0.2396
_refine_ls_goodness_of_fit_ref   1.284
_refine_ls_restrained_S_all      1.255
_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
C1 C 0.5595(10) 0.4292(9) 0.2764(3) 0.0262(14) Uani 1 1 d . . . . .
C2 C 0.524(2) 0.246(9) 0.0840(13) 0.005(3) Uani 0.1667 1 d G U P . .
C3 C 0.610(9) 0.420(9) 0.0830(14) 0.007(4) Uani 0.1667 1 d G U P . .
C4 C 0.780(7) 0.475(3) 0.0864(15) 0.005(3) Uani 0.1667 1 d G U P . .
C5 C 0.800(4) 0.335(8) 0.0895(12) 0.002(3) Uani 0.1667 1 d G U P . .
C6 C 0.642(9) 0.193(3) 0.0880(15) 0.007(4) Uani 0.1667 1 d G U P . .
Co Co 0.6667 0.3333 0.3333 0.0156(5) Uani 1 6 d S T P . .
N1 N 0.4915(12) 0.4875(12) 0.2441(4) 0.052(2) Uani 1 1 d . . . . .
Rb Rb 0.3333 0.6667 0.1667 0.0188(4) Uani 1 6 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
C1 N1 1.149(9) . ?
C1 Co 1.898(6) . ?
C2 C5 0.47(10) 3_665 ?
C2 C4 0.53(9) 2_655 ?
C2 C3 0.85(12) 2_655 ?
C2 C6 0.90(14) 3_665 ?
C2 C3 1.334(12) . ?
C2 C6 1.334(12) . ?
C2 C4 1.63(5) 3_665 ?
C2 C5 1.71(5) 2_655 ?
C2 C2 1.91(3) 2_655 ?
C2 C2 1.91(3) 3_665 ?
C3 C5 0.47(10) 2_655 ?
C3 C6 0.54(10) 3_665 ?
C3 C2 0.85(3) 3_665 ?
C3 C4 0.91(15) 2_655 ?
C3 C4 1.334(12) . ?
C3 C6 1.63(5) 2_655 ?
C3 C5 1.71(5) 3_665 ?
C3 C3 1.91(12) 2_655 ?
C3 C3 1.91(9) 3_665 ?
C4 C6 0.41(10) 2_655 ?
C4 C2 0.53(3) 3_665 ?
C4 C3 0.91(10) 3_665 ?
C4 C5 0.98(14) 2_655 ?
C4 C5 1.334(12) . ?
C4 C2 1.63(3) 2_655 ?
C4 C6 1.75(3) 3_665 ?
C4 C4 1.99(9) 3_665 ?
C4 C4 1.99(13) 2_655 ?
C5 C3 0.47(8) 3_665 ?
C5 C2 0.47(3) 2_655 ?
C5 C6 0.98(11) 2_655 ?
C5 C4 0.98(11) 3_665 ?
C5 C6 1.334(12) . ?
C5 C2 1.71(3) 3_665 ?
C5 C3 1.71(2) 2_655 ?
C5 C5 2.03(11) 2_655 ?
C5 C5 2.03(11) 3_665 ?
C6 C4 0.41(10) 3_665 ?
C6 C3 0.54(8) 2_655 ?
C6 C2 0.90(3) 2_655 ?
C6 C5 0.98(14) 3_665 ?
C6 C3 1.63(3) 3_665 ?
C6 C4 1.75(3) 2_655 ?
C6 C6 1.98(13) 3_665 ?
C6 C6 1.98(9) 2_655 ?
Co C1 1.898(6) 17 ?
Co C1 1.898(6) 18_545 ?
Co C1 1.898(6) 2_655 ?
Co C1 1.898(6) 3_665 ?
Co C1 1.898(6) 16_655 ?
N1 Rb 2.979(6) . ?
Rb N1 2.979(6) 14_455 ?
Rb N1 2.979(6) 15 ?
Rb N1 2.979(6) 2_665 ?
Rb N1 2.979(6) 3_565 ?
Rb N1 2.979(6) 13_565 ?

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
N1 C1 Co 177.5(6) . . ?
C5 C2 C4 159(4) 3_665 2_655 ?
C5 C2 C3 24(10) 3_665 2_655 ?
C4 C2 C3 149(10) 2_655 2_655 ?
C5 C2 C6 151(10) 3_665 3_665 ?
C4 C2 C6 13(10) 2_655 3_665 ?
C3 C2 C6 136(3) 2_655 3_665 ?
C5 C2 C3 139(10) 3_665 . ?
C4 C2 C3 29(10) 2_655 . ?
C3 C2 C3 120(3) 2_655 . ?
C6 C2 C3 17.0(18) 3_665 . ?
C5 C2 C6 33(10) 3_665 . ?
C4 C2 C6 136(10) 2_655 . ?
C3 C2 C6 13(3) 2_655 . ?
C6 C2 C6 124(2) 3_665 . ?
C3 C2 C6 108.0 . . ?
C5 C2 C4 44(9) 3_665 3_665 ?
C4 C2 C4 126(9) 2_655 3_665 ?
C3 C2 C4 23(6) 2_655 3_665 ?
C6 C2 C4 113(5) 3_665 3_665 ?
C3 C2 C4 97(4) . 3_665 ?
C6 C2 C4 11(4) . 3_665 ?
C5 C2 C5 128(7) 3_665 2_655 ?
C4 C2 C5 38(8) 2_655 2_655 ?
C3 C2 C5 110(7) 2_655 2_655 ?
C6 C2 C5 26(5) 3_665 2_655 ?
C3 C2 C5 11(4) . 2_655 ?
C6 C2 C5 98(4) . 2_655 ?
C4 C2 C5 87.6(18) 3_665 2_655 ?
C5 C2 C2 58(10) 3_665 2_655 ?
C4 C2 C2 112(10) 2_655 2_655 ?
C3 C2 C2 37(3) 2_655 2_655 ?
C6 C2 C2 98.9(16) 3_665 2_655 ?
C3 C2 C2 82.8(9) . 2_655 ?
C6 C2 C2 25.4(9) . 2_655 ?
C4 C2 C2 15(4) 3_665 2_655 ?
C5 C2 C2 73(5) 2_655 2_655 ?
C5 C2 C2 117(10) 3_665 3_665 ?
C4 C2 C2 52(10) 2_655 3_665 ?
C3 C2 C2 97(3) 2_655 3_665 ?
C6 C2 C2 39.2(16) 3_665 3_665 ?
C3 C2 C2 22.8(9) . 3_665 ?
C6 C2 C2 85.2(8) . 3_665 ?
C4 C2 C2 75(4) 3_665 3_665 ?
C5 C2 C2 14(5) 2_655 3_665 ?
C2 C2 C2 60.0 2_655 3_665 ?
C5 C3 C6 152(3) 2_655 3_665 ?
C5 C3 C2 24(10) 2_655 3_665 ?
C6 C3 C2 146(10) 3_665 3_665 ?
C5 C3 C4 150(9) 2_655 2_655 ?
C6 C3 C4 13(10) 3_665 2_655 ?
C2 C3 C4 136(2) 3_665 2_655 ?
C5 C3 C2 137(10) 2_655 . ?
C6 C3 C2 30(10) 3_665 . ?
C2 C3 C2 120(2) 3_665 . ?
C4 C3 C2 17(2) 2_655 . ?
C5 C3 C4 34(10) 2_655 . ?
C6 C3 C4 135(10) 3_665 . ?
C2 C3 C4 12(2) 3_665 . ?
C4 C3 C4 124(2) 2_655 . ?
C2 C3 C4 108.0 . . ?
C5 C3 C6 44(9) 2_655 2_655 ?
C6 C3 C6 124(8) 3_665 2_655 ?
C2 C3 C6 23(5) 3_665 2_655 ?
C4 C3 C6 113(5) 2_655 2_655 ?
C2 C3 C6 97(4) . 2_655 ?
C4 C3 C6 11(4) . 2_655 ?
C5 C3 C5 127(7) 2_655 3_665 ?
C6 C3 C5 38(8) 3_665 3_665 ?
C2 C3 C5 110(6) 3_665 3_665 ?
C4 C3 C5 26(5) 2_655 3_665 ?
C2 C3 C5 10(4) . 3_665 ?
C4 C3 C5 98(4) . 3_665 ?
C6 C3 C5 87.2(17) 2_655 3_665 ?
C5 C3 C3 116(10) 2_655 2_655 ?
C6 C3 C3 52(10) 3_665 2_655 ?
C2 C3 C3 97(3) 3_665 2_655 ?
C4 C3 C3 39(2) 2_655 2_655 ?
C2 C3 C3 22.7(15) . 2_655 ?
C4 C3 C3 85.4(15) . 2_655 ?
C6 C3 C3 75(3) 2_655 2_655 ?
C5 C3 C3 13(3) 3_665 2_655 ?
C5 C3 C3 59(10) 2_655 3_665 ?
C6 C3 C3 111(10) 3_665 3_665 ?
C2 C3 C3 37(3) 3_665 3_665 ?
C4 C3 C3 99(3) 2_655 3_665 ?
C2 C3 C3 82.7(15) . 3_665 ?
C4 C3 C3 25.5(15) . 3_665 ?
C6 C3 C3 15(3) 2_655 3_665 ?
C5 C3 C3 73(3) 3_665 3_665 ?
C3 C3 C3 60.0(9) 2_655 3_665 ?
C6 C4 C2 151(9) 2_655 3_665 ?
C6 C4 C3 18(10) 2_655 3_665 ?
C2 C4 C3 134(6) 3_665 3_665 ?
C6 C4 C5 145(9) 2_655 2_655 ?
C2 C4 C5 10(4) 3_665 2_655 ?
C3 C4 C5 130(3) 3_665 2_655 ?
C6 C4 C5 23(9) 2_655 . ?
C2 C4 C5 127(3) 3_665 . ?
C3 C4 C5 10.2(17) 3_665 . ?
C5 C4 C5 121.7(17) 2_655 . ?
C6 C4 C3 131(9) 2_655 . ?
C2 C4 C3 19(3) 3_665 . ?
C3 C4 C3 115(2) 3_665 . ?
C5 C4 C3 15.4(17) 2_655 . ?
C5 C4 C3 108.0 . . ?
C6 C4 C2 37(9) 2_655 2_655 ?
C2 C4 C2 113(4) 3_665 2_655 ?
C3 C4 C2 21.3(17) 3_665 2_655 ?
C5 C4 C2 109(2) 2_655 2_655 ?
C5 C4 C2 14.1(11) . 2_655 ?
C3 C4 C2 94.4(11) . 2_655 ?
C6 C4 C6 119(6) 2_655 3_665 ?
C2 C4 C6 32(4) 3_665 3_665 ?
C3 C4 C6 104(7) 3_665 3_665 ?
C5 C4 C6 26(4) 2_655 3_665 ?
C5 C4 C6 96(5) . 3_665 ?
C3 C4 C6 13(4) . 3_665 ?
C2 C4 C6 82(5) 2_655 3_665 ?
C6 C4 C4 49(7) 2_655 3_665 ?
C2 C4 C4 101(3) 3_665 3_665 ?
C3 C4 C4 34(4) 3_665 3_665 ?
C5 C4 C4 96(2) 2_655 3_665 ?
C5 C4 C4 26(2) . 3_665 ?
C3 C4 C4 82(2) . 3_665 ?
C2 C4 C4 12(3) 2_655 3_665 ?
C6 C4 C4 70(3) 3_665 3_665 ?
C6 C4 C4 109(7) 2_655 2_655 ?
C2 C4 C4 42(3) 3_665 2_655 ?
C3 C4 C4 94(4) 3_665 2_655 ?
C5 C4 C4 36.4(18) 2_655 2_655 ?
C5 C4 C4 86(2) . 2_655 ?
C3 C4 C4 22(2) . 2_655 ?
C2 C4 C4 72(3) 2_655 2_655 ?
C6 C4 C4 10(3) 3_665 2_655 ?
C4 C4 C4 60.0(9) 3_665 2_655 ?
C3 C5 C2 131(8) 3_665 2_655 ?
C3 C5 C6 15(5) 3_665 2_655 ?
C2 C5 C6 132(4) 2_655 2_655 ?
C3 C5 C4 131(8) 3_665 3_665 ?
C2 C5 C4 11(4) 2_655 3_665 ?
C6 C5 C4 127(2) 2_655 3_665 ?
C3 C5 C4 20(8) 3_665 . ?
C2 C5 C4 122(3) 2_655 . ?
C6 C5 C4 9.5(17) 2_655 . ?
C4 C5 C4 117.7(17) 3_665 . ?
C3 C5 C6 122(8) 3_665 . ?
C2 C5 C6 20(4) 2_655 . ?
C6 C5 C6 117.5(17) 2_655 . ?
C4 C5 C6 10.1(17) 3_665 . ?
C4 C5 C6 108.0 . . ?
C3 C5 C2 32(8) 3_665 3_665 ?
C2 C5 C2 108(4) 2_655 3_665 ?
C6 C5 C2 23.8(13) 2_655 3_665 ?
C4 C5 C2 103(2) 3_665 3_665 ?
C4 C5 C2 14.3(9) . 3_665 ?
C6 C5 C2 93.7(9) . 3_665 ?
C3 C5 C3 108(5) 3_665 2_655 ?
C2 C5 C3 31(5) 2_655 2_655 ?
C6 C5 C3 103(4) 2_655 2_655 ?
C4 C5 C3 24(4) 3_665 2_655 ?
C4 C5 C3 94(4) . 2_655 ?
C6 C5 C3 14(4) . 2_655 ?
C2 C5 C3 79(4) 3_665 2_655 ?
C3 C5 C5 42(7) 3_665 2_655 ?
C2 C5 C5 99(4) 2_655 2_655 ?
C6 C5 C5 34(2) 2_655 2_655 ?
C4 C5 C5 94(3) 3_665 2_655 ?
C4 C5 C5 24(2) . 2_655 ?
C6 C5 C5 84(2) . 2_655 ?
C2 C5 C5 10(2) 3_665 2_655 ?
C3 C5 C5 70(2) 2_655 2_655 ?
C3 C5 C5 100(6) 3_665 3_665 ?
C2 C5 C5 41(4) 2_655 3_665 ?
C6 C5 C5 94(3) 2_655 3_665 ?
C4 C5 C5 34(2) 3_665 3_665 ?
C4 C5 C5 84(2) . 3_665 ?
C6 C5 C5 24(2) . 3_665 ?
C2 C5 C5 70(2) 3_665 3_665 ?
C3 C5 C5 10.6(18) 2_655 3_665 ?
C5 C5 C5 60.0(9) 2_655 3_665 ?
C4 C6 C3 149(6) 3_665 2_655 ?
C4 C6 C2 17(9) 3_665 2_655 ?
C3 C6 C2 133(10) 2_655 2_655 ?
C4 C6 C5 147(9) 3_665 3_665 ?
C3 C6 C5 13(6) 2_655 3_665 ?
C2 C6 C5 130(2) 2_655 3_665 ?
C4 C6 C5 25(9) 3_665 . ?
C3 C6 C5 127(10) 2_655 . ?
C2 C6 C5 10.0(19) 2_655 . ?
C5 C6 C5 122.4(18) 3_665 . ?
C4 C6 C2 132(9) 3_665 . ?
C3 C6 C2 21(10) 2_655 . ?
C2 C6 C2 115.5(15) 2_655 . ?
C5 C6 C2 15.3(18) 3_665 . ?
C5 C6 C2 108.0 . . ?
C4 C6 C3 38(6) 3_665 3_665 ?
C3 C6 C3 113(7) 2_655 3_665 ?
C2 C6 C3 21(4) 2_655 3_665 ?
C5 C6 C3 109(4) 3_665 3_665 ?
C5 C6 C3 14(3) . 3_665 ?
C2 C6 C3 94(3) . 3_665 ?
C4 C6 C4 121(6) 3_665 2_655 ?
C3 C6 C4 33(6) 2_655 2_655 ?
C2 C6 C4 104(5) 2_655 2_655 ?
C5 C6 C4 26(4) 3_665 2_655 ?
C5 C6 C4 96(5) . 2_655 ?
C2 C6 C4 12(5) . 2_655 ?
C3 C6 C4 83(2) 3_665 2_655 ?
C4 C6 C6 110(8) 3_665 3_665 ?
C3 C6 C6 43(9) 2_655 3_665 ?
C2 C6 C6 94(3) 2_655 3_665 ?
C5 C6 C6 36.6(18) 3_665 3_665 ?
C5 C6 C6 86(2) . 3_665 ?
C2 C6 C6 22(2) . 3_665 ?
C3 C6 C6 72.6(18) 3_665 3_665 ?
C4 C6 C6 10(3) 2_655 3_665 ?
C4 C6 C6 51(7) 3_665 2_655 ?
C3 C6 C6 102(9) 2_655 2_655 ?
C2 C6 C6 34(3) 2_655 2_655 ?
C5 C6 C6 97(2) 3_665 2_655 ?
C5 C6 C6 26(2) . 2_655 ?
C2 C6 C6 82(2) . 2_655 ?
C3 C6 C6 13.0(17) 3_665 2_655 ?
C4 C6 C6 70(3) 2_655 2_655 ?
C6 C6 C6 60.0(9) 3_665 2_655 ?
C1 Co C1 90.6(3) 17 18_545 ?
C1 Co C1 89.4(3) 17 . ?
C1 Co C1 89.4(3) 18_545 . ?
C1 Co C1 180.0 17 2_655 ?
C1 Co C1 89.4(3) 18_545 2_655 ?
C1 Co C1 90.6(3) . 2_655 ?
C1 Co C1 89.4(3) 17 3_665 ?
C1 Co C1 180.0 18_545 3_665 ?
C1 Co C1 90.6(3) . 3_665 ?
C1 Co C1 90.6(3) 2_655 3_665 ?
C1 Co C1 90.6(3) 17 16_655 ?
C1 Co C1 90.6(3) 18_545 16_655 ?
C1 Co C1 180.0 . 16_655 ?
C1 Co C1 89.4(3) 2_655 16_655 ?
C1 Co C1 89.4(3) 3_665 16_655 ?
C1 N1 Rb 175.2(8) . . ?
N1 Rb N1 97.64(18) 14_455 15 ?
N1 Rb N1 180.0 14_455 2_665 ?
N1 Rb N1 82.36(18) 15 2_665 ?
N1 Rb N1 82.36(18) 14_455 3_565 ?
N1 Rb N1 180.00(18) 15 3_565 ?
N1 Rb N1 97.64(18) 2_665 3_565 ?
N1 Rb N1 97.64(18) 14_455 13_565 ?
N1 Rb N1 97.64(18) 15 13_565 ?
N1 Rb N1 82.36(18) 2_665 13_565 ?
N1 Rb N1 82.36(18) 3_565 13_565 ?
N1 Rb N1 82.36(18) 14_455 . ?
N1 Rb N1 82.36(18) 15 . ?
N1 Rb N1 97.64(18) 2_665 . ?
N1 Rb N1 97.64(18) 3_565 . ?
N1 Rb N1 180.0 13_565 . ?

_refine_diff_density_max         2.151
_refine_diff_density_min         -0.502
_refine_diff_density_rms         0.299

# start Validation Reply Form

_vrf_PLAT043_Rb-ITP              
;
PROBLEM: Calculated and Reported Mol. Weight Differ by ..      78.12 Check  
RESPONSE: The totally disordered imidazole cation was not modelled
 as the chemical sense.
;
_vrf_PLAT094_Rb-ITP              
;
PROBLEM: Ratio of Maximum / Minimum Residual Density ....       4.28 Report 
RESPONSE: Poor crystal quality due to low temperature and disorder behavior.
;
# end Validation Reply Form


####################################################################### 
# 
# 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_Rb-HTP
_database_code_depnum_ccdc_archive 'CCDC 1543101'
loop_
_audit_author_name
_audit_author_address
'Chao Shi '
;Jiangxi University of Science and Technology
China
;
_audit_update_record             
;
2020-01-29 deposited with the CCDC.	2020-01-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C6 Co N6 Rb, 2(C3 H5 N2)'
_chemical_formula_sum            'C12 H10 Co N10 Rb'
_chemical_formula_weight         438.70

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rb Rb -0.9393 2.9676 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      trigonal
_space_group_IT_number           166
_space_group_name_H-M_alt        'R -3 m'
_space_group_name_Hall           '-R 3 2"'

_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'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z'
'x-y, -y, -z'
'-x, -x+y, -z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'y+2/3, x+1/3, -z+1/3'
'x-y+2/3, -y+1/3, -z+1/3'
'-x+2/3, -x+y+1/3, -z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'y+1/3, x+2/3, -z+2/3'
'x-y+1/3, -y+2/3, -z+2/3'
'-x+1/3, -x+y+2/3, -z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z'
'-x+y, y, z'
'x, x-y, z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-y+2/3, -x+1/3, z+1/3'
'-x+y+2/3, y+1/3, z+1/3'
'x+2/3, x-y+1/3, z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-y+1/3, -x+2/3, z+2/3'
'-x+y+1/3, y+2/3, z+2/3'
'x+1/3, x-y+2/3, z+2/3'

_cell_length_a                   8.8341(17)
_cell_length_b                   8.8341(17)
_cell_length_c                   19.308(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     1305.0(5)
_cell_formula_units_Z            3
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2988
_cell_measurement_theta_min      3.165
_cell_measurement_theta_max      27.375

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.607
_exptl_crystal_F_000             606.4
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_absorpt_coefficient_mu    3.773
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Rigaku, SCXmini'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            2988
_diffrn_reflns_av_unetI/netI     0.0223
_diffrn_reflns_av_R_equivalents  0.0384
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         3.165
_diffrn_reflns_theta_max         27.375
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             397
_reflns_number_gt                359
_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-2014/7 (Sheldrick, 2014)'
_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)+(0.0927P)²+2.1677P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         396
_refine_ls_number_parameters     53
_refine_ls_number_restraints     75
_refine_ls_R_factor_all          0.0450
_refine_ls_R_factor_gt           0.0421
_refine_ls_wR_factor_ref         0.1481
_refine_ls_wR_factor_gt          0.1441
_refine_ls_goodness_of_fit_ref   1.254
_refine_ls_restrained_S_all      1.163
_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
C1 C 0.1019(3) 0.2037(6) 0.5554(2) 0.0281(10) Uani 1 2 d S T P . .
C2 C 0.663(3) 0.196(2) 0.5841(10) 0.032(5) Uani 0.167 1 d DG U P A -1
C3 C 0.519(3) 0.221(3) 0.5688(10) 0.039(5) Uani 0.167 1 d DG U P A -1
C4 C 0.577(4) 0.401(4) 0.5749(10) 0.043(5) Uani 0.167 1 d DG U P A -1
C5 C 0.756(4) 0.489(2) 0.5939(10) 0.037(5) Uani 0.167 1 d DG U P A -1
C6 C 0.809(2) 0.363(3) 0.5997(10) 0.033(5) Uani 0.167 1 d DG U P A -1
Co1 Co 0.0000 0.0000 0.5000 0.0185(5) Uani 1 12 d S T P . .
N1 N 0.1641(3) 0.3283(5) 0.5888(2) 0.062(2) Uani 1 2 d S T P . .
Rb1 Rb 0.3333 0.6667 0.6667 0.0266(5) Uani 1 12 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
C1 N1 1.151(5) . ?
C1 Co1 1.890(4) . ?
C2 C3 1.4200 . ?
C2 C6 1.4200 . ?
C3 C4 1.4200 . ?
C4 C5 1.4200 . ?
C5 C6 1.4200 . ?
Co1 C1 1.890(4) 19_556 ?
Co1 C1 1.890(4) 21_556 ?
Co1 C1 1.890(4) 3 ?
Co1 C1 1.890(4) 2 ?
Co1 C1 1.890(4) 20_556 ?
N1 Rb1 2.994(4) . ?
Rb1 N1 2.994(4) 27_556 ?
Rb1 N1 2.994(4) 3_565 ?
Rb1 N1 2.994(4) 2_665 ?
Rb1 N1 2.994(4) 25_566 ?
Rb1 N1 2.994(4) 26_456 ?

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
N1 C1 Co1 179.7(4) . . ?
C3 C2 C6 108.0 . . ?
C2 C3 C4 108.0 . . ?
C3 C4 C5 108.0 . . ?
C6 C5 C4 108.0 . . ?
C5 C6 C2 108.0 . . ?
C1 Co1 C1 180.0 . 19_556 ?
C1 Co1 C1 88.85(17) . 21_556 ?
C1 Co1 C1 91.15(17) 19_556 21_556 ?
C1 Co1 C1 91.15(17) . 3 ?
C1 Co1 C1 88.85(17) 19_556 3 ?
C1 Co1 C1 180.0(2) 21_556 3 ?
C1 Co1 C1 91.15(17) . 2 ?
C1 Co1 C1 88.85(17) 19_556 2 ?
C1 Co1 C1 88.85(17) 21_556 2 ?
C1 Co1 C1 91.15(17) 3 2 ?
C1 Co1 C1 88.85(17) . 20_556 ?
C1 Co1 C1 91.15(17) 19_556 20_556 ?
C1 Co1 C1 91.15(17) 21_556 20_556 ?
C1 Co1 C1 88.85(17) 3 20_556 ?
C1 Co1 C1 180.0(2) 2 20_556 ?
C1 N1 Rb1 176.0(4) . . ?
N1 Rb1 N1 180.00(6) 27_556 3_565 ?
N1 Rb1 N1 83.00(12) 27_556 2_665 ?
N1 Rb1 N1 97.00(12) 3_565 2_665 ?
N1 Rb1 N1 83.00(12) 27_556 . ?
N1 Rb1 N1 97.00(12) 3_565 . ?
N1 Rb1 N1 97.00(12) 2_665 . ?
N1 Rb1 N1 97.00(12) 27_556 25_566 ?
N1 Rb1 N1 83.00(12) 3_565 25_566 ?
N1 Rb1 N1 83.00(12) 2_665 25_566 ?
N1 Rb1 N1 180.0 . 25_566 ?
N1 Rb1 N1 97.00(12) 27_556 26_456 ?
N1 Rb1 N1 83.00(12) 3_565 26_456 ?
N1 Rb1 N1 180.0 2_665 26_456 ?
N1 Rb1 N1 83.00(12) . 26_456 ?
N1 Rb1 N1 96.99(12) 25_566 26_456 ?

_refine_diff_density_max         0.670
_refine_diff_density_min         -0.670
_refine_diff_density_rms         0.159

# start Validation Reply Form
_vrf_PLAT043_Rb-HTP              
;
PROBLEM: Calculated and Reported Mol. Weight Differ by ..      53.52 Check 
RESPONSE: The totally disordered imidazole cation was not modelled
 as the chemical sense.
;
_vrf_PLAT088_Rb-HTP              
;
PROBLEM: Poor Data / Parameter Ratio ....................       7.49 Note 
RESPONSE: The totally disordered imidazole cation which was 
restrained caused the problem.
;
# end Validation Reply Form






