# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 2069284'
loop_
_audit_author_name
_audit_author_address
'Darko Vusak'
;Department of Chemistry, Faculty of Science, University of Zagreb
Croatia
;
_audit_update_record             
;
2021-03-10 deposited with the CCDC.	2021-07-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        diaquabis(sarcosinato)cobalt(II)
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C6 H16 Co N2 O6'
_chemical_formula_sum            'C6 H16 Co N2 O6'
_chemical_formula_weight         271.14

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'
O O 0.0106 0.0060 '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      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                   16.8488(8)
_cell_length_b                   9.3909(4)
_cell_length_c                   6.8017(3)
_cell_angle_alpha                90
_cell_angle_beta                 97.788(5)
_cell_angle_gamma                90
_cell_volume                     1066.27(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    2624
_cell_measurement_theta_min      4.8690
_cell_measurement_theta_max      30.4240

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.689
_exptl_crystal_F_000             564
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    1.622
_shelx_estimated_absorpt_T_min   0.727
_shelx_estimated_absorpt_T_max   0.923
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.91553
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.918
_oxdiff_exptl_absorpt_empirical_full_max 1.190
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_temperature      295(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.3426
_diffrn_reflns_number            3485
_diffrn_reflns_av_unetI/netI     0.0405
_diffrn_reflns_av_R_equivalents  0.033
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_theta_min         4.257
_diffrn_reflns_theta_max         26.985
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             3485
_reflns_number_gt                2600
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 _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       
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
;
_computing_cell_refinement       
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
;
_computing_data_reduction        
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
;
_computing_structure_solution    'SHELXS-2016/4 (Sheldrick, 2016)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'MERCURY (C.F. Macrae et al., 2008)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_refine_special_details          
;
 Refined as a 2-component twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0469P)²] 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     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3485
_refine_ls_number_parameters     80
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0410
_refine_ls_R_factor_gt           0.0264
_refine_ls_wR_factor_ref         0.0780
_refine_ls_wR_factor_gt          0.0624
_refine_ls_goodness_of_fit_ref   0.964
_refine_ls_restrained_S_all      0.964
_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
H1WA H 0.2760(18) 0.879(2) 0.350(5) 0.044(11) Uiso 1 1 d D . . . .
H1WB H 0.3174(19) 0.754(3) 0.379(4) 0.039(11) Uiso 1 1 d D . . . .
Co Co 0.2500 0.7500 0.0000 0.01227(16) Uani 1 2 d S . P . .
O2 O 0.38119(10) 0.38022(17) 0.0378(3) 0.0170(4) Uani 1 1 d . . . . .
C1 C 0.35345(15) 0.5034(3) 0.0348(4) 0.0137(5) Uani 1 1 d . . . . .
O1 O 0.28085(11) 0.53377(18) 0.0463(3) 0.0151(4) Uani 1 1 d . . . . .
C2 C 0.41051(15) 0.6274(3) 0.0260(5) 0.0169(6) Uani 1 1 d . . . . .
H2A H 0.4339 0.6528 0.1596 0.020 Uiso 1 1 calc R U . . .
H2B H 0.4536 0.5991 -0.0469 0.020 Uiso 1 1 calc R U . . .
O1W O 0.29458(12) 0.8092(2) 0.2932(3) 0.0185(4) Uani 1 1 d D . . . .
N1 N 0.13100(12) 0.7480(2) 0.0708(3) 0.0134(4) Uani 1 1 d . . . . .
H1 H 0.1352 0.7649 0.2140 0.016 Uiso 1 1 calc R U . . .
C3 C 0.08184(16) 0.6187(3) 0.0306(5) 0.0220(7) Uani 1 1 d . . . . .
H3A H 0.0299 0.6344 0.0695 0.033 Uiso 1 1 calc R U . . .
H3B H 0.1074 0.5403 0.1048 0.033 Uiso 1 1 calc R U . . .
H3C H 0.0763 0.5972 -0.1085 0.033 Uiso 1 1 calc R U . . .


_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
Co O1W 2.1083(19) 7_565 ?
Co O1W 2.1083(19) . ?
Co O1 2.1090(17) 7_565 ?
Co O1 2.1091(17) . ?
Co N1 2.125(2) 7_565 ?
Co N1 2.125(2) . ?
O2 C1 1.247(3) . ?
C1 O1 1.269(3) . ?
C1 C2 1.516(3) . ?
C2 N1 1.473(3) 7_565 ?
N1 C2 1.473(3) 7_565 ?
N1 C3 1.474(3) . ?

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
O1W Co O1W 180.0 7_565 . ?
O1W Co O1 93.66(7) 7_565 7_565 ?
O1W Co O1 86.35(7) . 7_565 ?
O1W Co O1 86.34(7) 7_565 . ?
O1W Co O1 93.66(7) . . ?
O1 Co O1 180.0 7_565 . ?
O1W Co N1 90.81(8) 7_565 7_565 ?
O1W Co N1 89.19(8) . 7_565 ?
O1 Co N1 100.29(7) 7_565 7_565 ?
O1 Co N1 79.71(7) . 7_565 ?
O1W Co N1 89.19(8) 7_565 . ?
O1W Co N1 90.81(8) . . ?
O1 Co N1 79.71(7) 7_565 . ?
O1 Co N1 100.29(7) . . ?
N1 Co N1 180.0 7_565 . ?
O2 C1 O1 124.7(2) . . ?
O2 C1 C2 118.3(2) . . ?
O1 C1 C2 116.9(2) . . ?
C1 O1 Co 115.29(15) . . ?
N1 C2 C1 111.3(2) 7_565 . ?
C2 N1 C3 110.6(2) 7_565 . ?
C2 N1 Co 107.28(15) 7_565 . ?
C3 N1 Co 119.28(16) . . ?

_refine_diff_density_max         0.394
_refine_diff_density_min         -0.227
_refine_diff_density_rms         0.065

####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 2069290'
loop_
_audit_author_name
_audit_author_address
'Darko Vusak'
;Department of Chemistry, Faculty of Science, University of Zagreb
Croatia
;
_audit_update_record             
;
2021-03-10 deposited with the CCDC.	2021-07-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        diaquabis(N-ethylglycine)cobalt(ii)
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C8 H20 Co N2 O6'
_chemical_formula_sum            'C8 H20 Co N2 O6'
_chemical_formula_weight         299.19

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'
O O 0.0106 0.0060 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   5.4524(2)
_cell_length_b                   7.1733(3)
_cell_length_c                   8.7708(3)
_cell_angle_alpha                113.139(4)
_cell_angle_beta                 91.989(3)
_cell_angle_gamma                106.635(3)
_cell_volume                     297.99(2)
_cell_formula_units_Z            1
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    4222
_cell_measurement_theta_min      4.5500
_cell_measurement_theta_max      32.6990

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.667
_exptl_crystal_F_000             157
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    1.459
_shelx_estimated_absorpt_T_min   0.694
_shelx_estimated_absorpt_T_max   0.918
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.88440
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.3426
_diffrn_reflns_number            4798
_diffrn_reflns_av_unetI/netI     0.0237
_diffrn_reflns_av_R_equivalents  0.0301
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       6
_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         4.230
_diffrn_reflns_theta_max         26.996
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             1298
_reflns_number_gt                1267
_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       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_structure_solution    'SHELXS-2016/4 (Sheldrick, 2016)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'MERCURY (C.F. Macrae et al., 2008)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0332P)²+0.0982P] 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     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         1298
_refine_ls_number_parameters     88
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0242
_refine_ls_R_factor_gt           0.0230
_refine_ls_wR_factor_ref         0.0583
_refine_ls_wR_factor_gt          0.0580
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_restrained_S_all      1.074
_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
Co Co 0.5000 0.5000 0.5000 0.01337(10) Uani 1 2 d S . P . .
O1 O 0.72357(19) 0.30489(16) 0.48681(13) 0.0171(2) Uani 1 1 d . . . . .
O1W O 0.77350(19) 0.62476(16) 0.36628(13) 0.0165(2) Uani 1 1 d D . . . .
O2 O 0.7578(2) -0.01448(17) 0.33384(14) 0.0208(2) Uani 1 1 d . . . . .
N1 N 0.2848(2) 0.22001(19) 0.27291(14) 0.0148(2) Uani 1 1 d . . . . .
H1 H 0.0960 0.1904 0.2803 0.018 Uiso 1 1 calc R U . . .
C1 C 0.6350(3) 0.1142(2) 0.37229(17) 0.0151(3) Uani 1 1 d . . . . .
C2 C 0.3581(3) 0.0412(2) 0.28127(18) 0.0170(3) Uani 1 1 d . . . . .
H2A H 0.3414 -0.0683 0.1656 0.020 Uiso 1 1 calc R U . . .
H2B H 0.2366 -0.0265 0.3403 0.020 Uiso 1 1 calc R U . . .
C3 C 0.3214(3) 0.2347(2) 0.11078(17) 0.0185(3) Uani 1 1 d . . . . .
H3A H 0.2360 0.0920 0.0170 0.022 Uiso 1 1 calc R U . . .
H3B H 0.5091 0.2779 0.1050 0.022 Uiso 1 1 calc R U . . .
C4 C 0.2089(3) 0.3957(3) 0.0910(2) 0.0249(3) Uani 1 1 d . . . . .
H4A H 0.0255 0.3582 0.1034 0.037 Uiso 1 1 calc R U . . .
H4B H 0.2239 0.3935 -0.0207 0.037 Uiso 1 1 calc R U . . .
H4C H 0.3044 0.5395 0.1774 0.037 Uiso 1 1 calc R U . . .
H1WA H 0.764(4) 0.735(2) 0.358(3) 0.031(5) Uiso 1 1 d D . . . .
H1WB H 0.925(2) 0.642(3) 0.406(3) 0.032(5) Uiso 1 1 d D . . . .


_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
Co O1 2.0778(10) . ?
Co O1 2.0779(10) 2_666 ?
Co O1W 2.1407(10) 2_666 ?
Co O1W 2.1407(10) . ?
Co N1 2.1730(12) 2_666 ?
Co N1 2.1730(12) . ?
O1 C1 1.2733(18) . ?
O2 C1 1.2407(18) . ?
N1 C2 1.4751(18) . ?
N1 C3 1.4828(18) . ?
C1 C2 1.5251(19) . ?
C3 C4 1.515(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
O1 Co O1 180.0 . 2_666 ?
O1 Co O1W 95.64(4) . 2_666 ?
O1 Co O1W 84.36(4) 2_666 2_666 ?
O1 Co O1W 84.36(4) . . ?
O1 Co O1W 95.64(4) 2_666 . ?
O1W Co O1W 180.0 2_666 . ?
O1 Co N1 99.37(4) . 2_666 ?
O1 Co N1 80.63(4) 2_666 2_666 ?
O1W Co N1 92.74(4) 2_666 2_666 ?
O1W Co N1 87.25(4) . 2_666 ?
O1 Co N1 80.63(4) . . ?
O1 Co N1 99.37(4) 2_666 . ?
O1W Co N1 87.26(4) 2_666 . ?
O1W Co N1 92.74(4) . . ?
N1 Co N1 180.0 2_666 . ?
C1 O1 Co 115.79(9) . . ?
C2 N1 C3 111.45(11) . . ?
C2 N1 Co 105.29(8) . . ?
C3 N1 Co 116.80(9) . . ?
O2 C1 O1 124.05(13) . . ?
O2 C1 C2 118.91(12) . . ?
O1 C1 C2 117.03(12) . . ?
N1 C2 C1 112.37(11) . . ?
N1 C3 C4 111.49(12) . . ?

_refine_diff_density_max         0.402
_refine_diff_density_min         -0.309
_refine_diff_density_rms         0.075

####################################################################### 
# 
# 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_1d
_database_code_depnum_ccdc_archive 'CCDC 2069285'
loop_
_audit_author_name
_audit_author_address
'Darko Vusak'
;Department of Chemistry, Faculty of Science, University of Zagreb
Croatia
;
_audit_update_record             
;
2021-03-10 deposited with the CCDC.	2021-07-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        
bis(μ-hydroxo)tetrakis(sarcosinato)dicobalt(iii)
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C12 H26 Co2 N4 O10, 2(H2 O)'
_chemical_formula_sum            'C12 H30 Co2 N4 O12'
_chemical_formula_weight         540.26

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'
O O 0.0106 0.0060 '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      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

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

_cell_length_a                   15.5085(8)
_cell_length_b                   14.6844(6)
_cell_length_c                   18.0637(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4113.7(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    2872
_cell_measurement_theta_min      2.2400
_cell_measurement_theta_max      28.5060

_exptl_crystal_description       plate
_exptl_crystal_colour            violet
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.745
_exptl_crystal_F_000             2240
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.480
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    1.681
_shelx_estimated_absorpt_T_min   0.499
_shelx_estimated_absorpt_T_max   0.967
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.85891
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      295(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.3426
_diffrn_reflns_number            18569
_diffrn_reflns_av_unetI/netI     0.0580
_diffrn_reflns_av_R_equivalents  0.0742
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.255
_diffrn_reflns_theta_max         25.992
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             4042
_reflns_number_gt                2961
_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       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_structure_solution    'SHELXS-2016/4 (Sheldrick, 2016)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'MERCURY (C.F. Macrae et al., 2008)'
_computing_publication_material  'SHELXL-2016/4 (Sheldrick, 2016)'
_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)+(0.0386P)²+1.4571P] 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     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4042
_refine_ls_number_parameters     296
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.0697
_refine_ls_R_factor_gt           0.0424
_refine_ls_wR_factor_ref         0.0909
_refine_ls_wR_factor_gt          0.0814
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.023
_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
O1W O -0.0489(3) 0.3799(3) 0.4499(3) 0.0896(13) Uani 1 1 d D . . . .
O2W O 0.0530(3) 0.7372(3) -0.0546(2) 0.0871(13) Uani 1 1 d D . . . .
H1WB H -0.020(3) 0.414(3) 0.422(3) 0.10(2) Uiso 1 1 d D . . . .
H2H H 0.161(2) 0.7324(14) 0.128(2) 0.045(12) Uiso 1 1 d D . . . .
H1H H 0.229(2) 0.5229(12) 0.224(2) 0.040(11) Uiso 1 1 d D . . . .
H1WA H -0.1015(10) 0.395(3) 0.448(3) 0.10(2) Uiso 1 1 d D . . . .
H2WA H 0.084(4) 0.690(2) -0.046(2) 0.14(3) Uiso 1 1 d D . . . .
H2WB H 0.0490 0.7681 -0.0151 0.19(4) Uiso 1 1 d D . . . .
Co1 Co 0.20913(3) 0.58267(3) 0.10784(3) 0.02207(13) Uani 1 1 d . . . . .
Co2 Co 0.17447(3) 0.67249(3) 0.24592(3) 0.02437(13) Uani 1 1 d . . . . .
O1H O 0.24248(14) 0.57516(13) 0.20804(13) 0.0238(5) Uani 1 1 d D . . . .
O2H O 0.14292(15) 0.68200(14) 0.14369(14) 0.0274(5) Uani 1 1 d D . . . .
O13 O 0.26738(15) 0.75474(14) 0.23179(14) 0.0311(6) Uani 1 1 d . . . . .
O11 O 0.17621(16) 0.60473(15) 0.00787(14) 0.0329(6) Uani 1 1 d . . . . .
O14 O 0.08217(15) 0.59141(15) 0.26468(15) 0.0360(6) Uani 1 1 d . . . . .
N12 N 0.11006(16) 0.49977(16) 0.12019(17) 0.0277(7) Uani 1 1 d . . . . .
H12 H 0.1088 0.4819 0.1724 0.033 Uiso 1 1 calc R U . . .
O12 O 0.27230(13) 0.47686(13) 0.08179(13) 0.0262(5) Uani 1 1 d . . . . .
O23 O 0.30412(16) 0.89989(14) 0.23725(15) 0.0367(6) Uani 1 1 d . . . . .
N11 N 0.31163(17) 0.65416(17) 0.08449(17) 0.0287(7) Uani 1 1 d . . . . .
H11 H 0.2983 0.7179 0.0960 0.034 Uiso 1 1 calc R U . . .
O22 O 0.25901(16) 0.33046(14) 0.05671(16) 0.0414(7) Uani 1 1 d . . . . .
N13 N 0.10643(19) 0.78029(17) 0.27356(18) 0.0340(7) Uani 1 1 d . . . . .
H13 H 0.1045 0.7817 0.3278 0.041 Uiso 1 1 calc R U . . .
N14 N 0.2102(2) 0.64700(19) 0.34817(17) 0.0348(7) Uani 1 1 d . . . . .
H14 H 0.1898 0.6975 0.3790 0.042 Uiso 1 1 calc R U . . .
C13 C 0.2495(2) 0.8392(2) 0.24021(19) 0.0282(8) Uani 1 1 d . . . . .
O21 O 0.2267(2) 0.6576(2) -0.09833(16) 0.0596(9) Uani 1 1 d . . . . .
C12 C 0.2272(2) 0.4048(2) 0.0713(2) 0.0286(8) Uani 1 1 d . . . . .
C11 C 0.2374(3) 0.6378(2) -0.0331(2) 0.0383(9) Uani 1 1 d . . . . .
C22 C 0.1315(2) 0.4170(2) 0.0772(2) 0.0361(9) Uani 1 1 d . . . . .
H22A H 0.1070 0.4219 0.0279 0.043 Uiso 1 1 calc R U . . .
H22B H 0.1064 0.3642 0.1011 0.043 Uiso 1 1 calc R U . . .
C14 C 0.0875(3) 0.5445(2) 0.3247(2) 0.0390(10) Uani 1 1 d . . . . .
C32 C 0.0232(2) 0.5351(3) 0.1019(3) 0.0463(11) Uani 1 1 d . . . . .
H32A H 0.0226 0.5561 0.0516 0.069 Uiso 1 1 calc R U . . .
H32B H 0.0093 0.5846 0.1344 0.069 Uiso 1 1 calc R U . . .
H32C H -0.0185 0.4874 0.1078 0.069 Uiso 1 1 calc R U . . .
C24 C 0.1644(3) 0.5637(3) 0.3730(2) 0.0514(11) Uani 1 1 d . . . . .
H24A H 0.1456 0.5715 0.4238 0.062 Uiso 1 1 calc R U . . .
H24B H 0.2036 0.5123 0.3713 0.062 Uiso 1 1 calc R U . . .
C21 C 0.3234(2) 0.6478(2) 0.0043(2) 0.0375(9) Uani 1 1 d . . . . .
H21A H 0.3594 0.5958 -0.0073 0.045 Uiso 1 1 calc R U . . .
H21B H 0.3520 0.7022 -0.0136 0.045 Uiso 1 1 calc R U . . .
C31 C 0.3915(2) 0.6303(3) 0.1252(3) 0.0433(10) Uani 1 1 d . . . . .
H31A H 0.4060 0.5678 0.1157 0.065 Uiso 1 1 calc R U . . .
H31B H 0.3824 0.6387 0.1773 0.065 Uiso 1 1 calc R U . . .
H31C H 0.4377 0.6688 0.1089 0.065 Uiso 1 1 calc R U . . .
O24 O 0.03608(18) 0.48480(17) 0.3420(2) 0.0612(10) Uani 1 1 d . . . . .
C23 C 0.1552(2) 0.8615(2) 0.2499(2) 0.0349(9) Uani 1 1 d . . . . .
H23A H 0.1489 0.9091 0.2867 0.042 Uiso 1 1 calc R U . . .
H23B H 0.1319 0.8839 0.2035 0.042 Uiso 1 1 calc R U . . .
C34 C 0.3040(3) 0.6395(3) 0.3592(3) 0.0547(12) Uani 1 1 d . . . . .
H34A H 0.3157 0.6239 0.4098 0.082 Uiso 1 1 calc R U . . .
H34B H 0.3308 0.6967 0.3477 0.082 Uiso 1 1 calc R U . . .
H34C H 0.3267 0.5931 0.3273 0.082 Uiso 1 1 calc R U . . .
C33 C 0.0174(2) 0.7825(3) 0.2481(3) 0.0513(12) Uani 1 1 d . . . . .
H33A H -0.0087 0.8390 0.2625 0.077 Uiso 1 1 calc R U . . .
H33B H -0.0139 0.7328 0.2698 0.077 Uiso 1 1 calc R U . . .
H33C H 0.0161 0.7770 0.1951 0.077 Uiso 1 1 calc R U . . .


_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 O1H 1.886(2) . ?
Co1 O12 1.896(2) . ?
Co1 O2H 1.898(2) . ?
Co1 O11 1.904(2) . ?
Co1 N11 1.951(3) . ?
Co1 N12 1.973(3) . ?
Co1 Co2 2.8721(7) . ?
Co2 O14 1.893(2) . ?
Co2 O13 1.897(2) . ?
Co2 O1H 1.903(2) . ?
Co2 O2H 1.915(3) . ?
Co2 N13 1.967(3) . ?
Co2 N14 1.964(3) . ?
O13 C13 1.279(3) . ?
O11 C11 1.298(4) . ?
O14 C14 1.287(5) . ?
N12 C22 1.480(4) . ?
N12 C32 1.481(4) . ?
O12 C12 1.283(4) . ?
O23 C13 1.232(4) . ?
N11 C21 1.462(5) . ?
N11 C31 1.482(4) . ?
O22 C12 1.226(4) . ?
N13 C33 1.456(5) . ?
N13 C23 1.475(4) . ?
N14 C34 1.472(5) . ?
N14 C24 1.483(5) . ?
C13 C23 1.508(5) . ?
O21 C11 1.224(5) . ?
C12 C22 1.499(5) . ?
C11 C21 1.503(5) . ?
C14 O24 1.226(4) . ?
C14 C24 1.505(6) . ?

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
O1H Co1 O12 92.79(10) . . ?
O1H Co1 O2H 82.29(10) . . ?
O12 Co1 O2H 173.76(10) . . ?
O1H Co1 O11 173.56(9) . . ?
O12 Co1 O11 92.44(10) . . ?
O2H Co1 O11 92.74(10) . . ?
O1H Co1 N11 90.89(11) . . ?
O12 Co1 N11 88.07(10) . . ?
O2H Co1 N11 95.80(11) . . ?
O11 Co1 N11 85.53(12) . . ?
O1H Co1 N12 93.95(11) . . ?
O12 Co1 N12 85.69(10) . . ?
O2H Co1 N12 90.81(10) . . ?
O11 Co1 N12 90.19(12) . . ?
N11 Co1 N12 172.27(12) . . ?
O1H Co1 Co2 40.94(6) . . ?
O12 Co1 Co2 133.51(8) . . ?
O2H Co1 Co2 41.36(8) . . ?
O11 Co1 Co2 134.04(7) . . ?
N11 Co1 Co2 95.34(9) . . ?
N12 Co1 Co2 92.26(9) . . ?
O14 Co2 O13 177.40(12) . . ?
O14 Co2 O1H 90.64(10) . . ?
O13 Co2 O1H 90.51(9) . . ?
O14 Co2 O2H 91.45(11) . . ?
O13 Co2 O2H 91.03(11) . . ?
O1H Co2 O2H 81.36(10) . . ?
O14 Co2 N13 93.15(11) . . ?
O13 Co2 N13 85.94(11) . . ?
O1H Co2 N13 173.13(12) . . ?
O2H Co2 N13 92.81(12) . . ?
O14 Co2 N14 85.70(12) . . ?
O13 Co2 N14 91.92(12) . . ?
O1H Co2 N14 92.21(11) . . ?
O2H Co2 N14 172.95(10) . . ?
N13 Co2 N14 93.79(13) . . ?
O14 Co2 Co1 90.47(8) . . ?
O13 Co2 Co1 91.91(8) . . ?
O1H Co2 Co1 40.48(7) . . ?
O2H Co2 Co1 40.90(6) . . ?
N13 Co2 Co1 133.66(10) . . ?
N14 Co2 Co1 132.54(9) . . ?
Co1 O1H Co2 98.58(10) . . ?
Co1 O2H Co2 97.74(10) . . ?
C13 O13 Co2 115.8(2) . . ?
C11 O11 Co1 114.1(2) . . ?
C14 O14 Co2 116.1(2) . . ?
C22 N12 C32 112.0(3) . . ?
C22 N12 Co1 105.8(2) . . ?
C32 N12 Co1 117.9(2) . . ?
C12 O12 Co1 115.5(2) . . ?
C21 N11 C31 111.8(3) . . ?
C21 N11 Co1 106.3(2) . . ?
C31 N11 Co1 116.5(2) . . ?
C33 N13 C23 112.1(3) . . ?
C33 N13 Co2 116.5(2) . . ?
C23 N13 Co2 107.6(2) . . ?
C34 N14 C24 111.8(3) . . ?
C34 N14 Co2 114.8(2) . . ?
C24 N14 Co2 107.8(2) . . ?
O23 C13 O13 123.2(3) . . ?
O23 C13 C23 121.0(3) . . ?
O13 C13 C23 115.8(3) . . ?
O22 C12 O12 123.1(3) . . ?
O22 C12 C22 121.4(3) . . ?
O12 C12 C22 115.5(3) . . ?
O21 C11 O11 122.7(4) . . ?
O21 C11 C21 122.0(4) . . ?
O11 C11 C21 115.4(3) . . ?
N12 C22 C12 111.0(3) . . ?
O24 C14 O14 123.8(4) . . ?
O24 C14 C24 120.1(4) . . ?
O14 C14 C24 116.0(3) . . ?
N14 C24 C14 111.1(3) . . ?
N11 C21 C11 110.0(3) . . ?
N13 C23 C13 110.8(3) . . ?

_refine_diff_density_max         0.484
_refine_diff_density_min         -0.485
_refine_diff_density_rms         0.086


_chemical_properties_physical    Hygroscopic
####################################################################### 
# 
# 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_8b
_database_code_depnum_ccdc_archive 'CCDC 2069292'
loop_
_audit_author_name
_audit_author_address
'Darko Vusak'
;Department of Chemistry, Faculty of Science, University of Zagreb
Croatia
;
_audit_update_record             
;
2021-03-10 deposited with the CCDC.	2021-07-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        diaquabis(N-propylglycinato)copper(ii)
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C10 H24 Cu N2 O6'
_chemical_formula_sum            'C10 H24 Cu N2 O6'
_chemical_formula_weight         331.85

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

_cell_length_a                   11.5413(6)
_cell_length_b                   11.2713(5)
_cell_length_c                   5.8447(2)
_cell_angle_alpha                90
_cell_angle_beta                 93.037(4)
_cell_angle_gamma                90
_cell_volume                     759.24(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    2699
_cell_measurement_theta_min      5.0440
_cell_measurement_theta_max      30.8320

_exptl_crystal_description       plate
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.452
_exptl_crystal_F_000             350
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.790
_exptl_crystal_size_mid          0.370
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    1.460
_shelx_estimated_absorpt_T_min   0.392
_shelx_estimated_absorpt_T_max   0.811
_exptl_absorpt_correction_T_min  0.58514
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      295(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.3426
_diffrn_reflns_number            7331
_diffrn_reflns_av_unetI/netI     0.0228
_diffrn_reflns_av_R_equivalents  0.0269
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_limit_l_max       4
_diffrn_reflns_theta_min         4.235
_diffrn_reflns_theta_max         28.998
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             2003
_reflns_number_gt                1714
_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       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_structure_solution    'SHELXS-2016/4 (Sheldrick, 2016)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'MERCURY (C.F. Macrae et al., 2008)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0432P)²+0.2033P] 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     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2003
_refine_ls_number_parameters     97
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0369
_refine_ls_R_factor_gt           0.0298
_refine_ls_wR_factor_ref         0.0835
_refine_ls_wR_factor_gt          0.0783
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_restrained_S_all      1.069
_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
O1W O 0.07563(14) 0.15862(12) 0.2789(2) 0.0451(3) Uani 1 1 d D . . . .
H1W H 0.058(2) 0.2293(10) 0.249(4) 0.060(7) Uiso 1 1 d D . . . .
H2W H 0.040(2) 0.134(2) 0.391(3) 0.085(10) Uiso 1 1 d D . . . .
Cu Cu 0.0000 0.0000 0.0000 0.02981(11) Uani 1 2 d S . P . .
O1 O 0.02489(11) -0.10463(10) 0.2669(2) 0.0346(3) Uani 1 1 d . . . . .
O2 O 0.16542(12) -0.17851(12) 0.4980(2) 0.0450(3) Uani 1 1 d . . . . .
N1 N -0.16771(12) 0.03677(13) 0.0528(2) 0.0305(3) Uani 1 1 d . . . . .
H1 H -0.1682 0.1065 0.1529 0.037 Uiso 1 1 calc R U . . .
C2 C -0.22071(15) 0.07327(15) -0.1712(3) 0.0351(4) Uani 1 1 d . . . . .
H2A H -0.2801 0.1323 -0.1479 0.042 Uiso 1 1 calc R U . . .
H2B H -0.2577 0.0052 -0.2457 0.042 Uiso 1 1 calc R U . . .
C1 C 0.13194(16) -0.12419(14) 0.3247(3) 0.0326(3) Uani 1 1 d . . . . .
C3 C -0.23381(15) -0.05746(17) 0.1649(3) 0.0376(4) Uani 1 1 d . . . . .
H3A H -0.1934 -0.0776 0.3094 0.045 Uiso 1 1 calc R U . . .
H3B H -0.2345 -0.1277 0.0689 0.045 Uiso 1 1 calc R U . . .
C4 C -0.35766(19) -0.0254(2) 0.2105(4) 0.0531(5) Uani 1 1 d . . . . .
H4A H -0.4005 -0.0107 0.0661 0.064 Uiso 1 1 calc R U . . .
H4B H -0.3583 0.0470 0.3002 0.064 Uiso 1 1 calc R U . . .
C5 C -0.4168(2) -0.1236(3) 0.3382(4) 0.0697(7) Uani 1 1 d . . . . .
H5A H -0.4146 -0.1958 0.2515 0.105 Uiso 1 1 calc R U . . .
H5B H -0.4960 -0.1020 0.3589 0.105 Uiso 1 1 calc R U . . .
H5C H -0.3772 -0.1351 0.4852 0.105 Uiso 1 1 calc R U . . .


_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
Cu O1 1.9647(11) 3 ?
Cu O1 1.9647(11) . ?
Cu N1 2.0192(14) . ?
Cu N1 2.0192(14) 3 ?
O1 C1 1.282(2) . ?
O2 C1 1.2285(19) . ?
N1 C2 1.4739(19) . ?
N1 C3 1.481(2) . ?
C2 C1 1.510(2) 3 ?
C1 C2 1.510(2) 3 ?
C3 C4 1.512(3) . ?
C4 C5 1.517(3) . ?

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 Cu O1 180.0 3 . ?
O1 Cu N1 84.10(5) 3 . ?
O1 Cu N1 95.90(5) . . ?
O1 Cu N1 95.90(5) 3 3 ?
O1 Cu N1 84.10(5) . 3 ?
N1 Cu N1 180.0 . 3 ?
C1 O1 Cu 114.23(10) . . ?
C2 N1 C3 113.20(13) . . ?
C2 N1 Cu 106.12(10) . . ?
C3 N1 Cu 116.16(11) . . ?
N1 C2 C1 111.77(13) . 3 ?
O2 C1 O1 124.00(16) . . ?
O2 C1 C2 119.05(16) . 3 ?
O1 C1 C2 116.92(13) . 3 ?
N1 C3 C4 114.87(16) . . ?
C3 C4 C5 111.5(2) . . ?

_refine_diff_density_max         0.362
_refine_diff_density_min         -0.405
_refine_diff_density_rms         0.058

####################################################################### 
# 
# 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_4
_database_code_depnum_ccdc_archive 'CCDC 2069289'
loop_
_audit_author_name
_audit_author_address
'Darko Vusak'
;Department of Chemistry, Faculty of Science, University of Zagreb
Croatia
;
_audit_update_record             
;
2021-03-10 deposited with the CCDC.	2021-07-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        diaquabis(N-ethylglycinato)nickel(ii)
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C8 H20 N2 Ni O6'
_chemical_formula_sum            'C8 H20 N2 Ni O6'
_chemical_formula_weight         298.97

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   5.4231(3)
_cell_length_b                   7.1382(4)
_cell_length_c                   8.7608(4)
_cell_angle_alpha                113.806(5)
_cell_angle_beta                 91.508(4)
_cell_angle_gamma                106.771(5)
_cell_volume                     293.11(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    4755
_cell_measurement_theta_min      4.5430
_cell_measurement_theta_max      32.8910

_exptl_crystal_description       prism
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.694
_exptl_crystal_F_000             158
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    1.675
_shelx_estimated_absorpt_T_min   0.731
_shelx_estimated_absorpt_T_max   0.878
_exptl_absorpt_correction_T_min  0.89917
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.3426
_diffrn_reflns_number            4697
_diffrn_reflns_av_unetI/netI     0.0195
_diffrn_reflns_av_R_equivalents  0.0216
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       6
_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         4.259
_diffrn_reflns_theta_max         26.993
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             1272
_reflns_number_gt                1255
_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       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_structure_solution    'SHELXS-2016/4 (Sheldrick, 2016)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'MERCURY (C.F. Macrae et al., 2008)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0182P)²+0.1052P] 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     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         1272
_refine_ls_number_parameters     88
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0179
_refine_ls_R_factor_gt           0.0175
_refine_ls_wR_factor_ref         0.0430
_refine_ls_wR_factor_gt          0.0428
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_restrained_S_all      1.091
_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 0.6340(2) 0.1157(2) 0.37378(15) 0.0119(2) Uani 1 1 d . . . . .
C2 C 0.3575(2) 0.0433(2) 0.28258(16) 0.0135(3) Uani 1 1 d . . . . .
H2A H 0.3410 -0.0674 0.1659 0.016 Uiso 1 1 calc R U . . .
H2B H 0.2337 -0.0245 0.3412 0.016 Uiso 1 1 calc R U . . .
C3 C 0.3223(3) 0.2371(2) 0.11244(16) 0.0152(3) Uani 1 1 d . . . . .
H3A H 0.2356 0.0921 0.0187 0.018 Uiso 1 1 calc R U . . .
H3B H 0.5108 0.2798 0.1053 0.018 Uiso 1 1 calc R U . . .
C4 C 0.2096(3) 0.3984(2) 0.09255(18) 0.0208(3) Uani 1 1 d . . . . .
H4A H 0.0260 0.3623 0.1072 0.031 Uiso 1 1 calc R U . . .
H4B H 0.2226 0.3928 -0.0205 0.031 Uiso 1 1 calc R U . . .
H4C H 0.3075 0.5447 0.1781 0.031 Uiso 1 1 calc R U . . .
N1 N 0.2873(2) 0.22534(17) 0.27608(13) 0.0117(2) Uani 1 1 d . . . . .
H1 H 0.0978 0.1970 0.2847 0.014 Uiso 1 1 calc R U . . .
O1 O 0.72394(17) 0.30889(14) 0.48930(11) 0.01347(19) Uani 1 1 d . . . . .
O2 O 0.75620(18) -0.01528(15) 0.33517(12) 0.0171(2) Uani 1 1 d . . . . .
O1W O 0.76826(17) 0.62090(14) 0.36669(11) 0.01319(19) Uani 1 1 d D . . . .
Ni Ni 0.5000 0.5000 0.5000 0.01006(8) Uani 1 2 d S . P . .
H1WA H 0.759(3) 0.731(2) 0.358(2) 0.028(5) Uiso 1 1 d D . . . .
H1WB H 0.921(2) 0.638(3) 0.405(2) 0.032(5) Uiso 1 1 d D . . . .


_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 O2 1.2415(15) . ?
C1 O1 1.2741(16) . ?
C1 C2 1.5200(18) . ?
C2 N1 1.4766(15) . ?
C3 N1 1.4836(16) . ?
C3 C4 1.5138(18) . ?
N1 Ni 2.1198(11) . ?
O1 Ni 2.0503(8) . ?
O1W Ni 2.0985(9) . ?
Ni O1 2.0503(8) 2_666 ?
Ni O1W 2.0986(9) 2_666 ?
Ni N1 2.1198(11) 2_666 ?

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
O2 C1 O1 123.96(12) . . ?
O2 C1 C2 119.10(11) . . ?
O1 C1 C2 116.92(10) . . ?
N1 C2 C1 112.19(10) . . ?
N1 C3 C4 111.76(11) . . ?
C2 N1 C3 111.33(10) . . ?
C2 N1 Ni 105.14(7) . . ?
C3 N1 Ni 117.71(8) . . ?
C1 O1 Ni 114.83(8) . . ?
O1 Ni O1 180.0 . 2_666 ?
O1 Ni O1W 84.67(4) . . ?
O1 Ni O1W 95.33(4) 2_666 . ?
O1 Ni O1W 95.33(4) . 2_666 ?
O1 Ni O1W 84.67(4) 2_666 2_666 ?
O1W Ni O1W 180.0 . 2_666 ?
O1 Ni N1 82.11(4) . . ?
O1 Ni N1 97.89(4) 2_666 . ?
O1W Ni N1 92.19(4) . . ?
O1W Ni N1 87.81(4) 2_666 . ?
O1 Ni N1 97.89(4) . 2_666 ?
O1 Ni N1 82.11(4) 2_666 2_666 ?
O1W Ni N1 87.81(4) . 2_666 ?
O1W Ni N1 92.19(4) 2_666 2_666 ?
N1 Ni N1 180.00(5) . 2_666 ?

_refine_diff_density_max         0.373
_refine_diff_density_min         -0.298
_refine_diff_density_rms         0.050

####################################################################### 
# 
# 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_8a
_database_code_depnum_ccdc_archive 'CCDC 2069286'
loop_
_audit_author_name
_audit_author_address
'Darko Vusak'
;Department of Chemistry, Faculty of Science, University of Zagreb
Croatia
;
_audit_update_record             
;
2021-03-10 deposited with the CCDC.	2021-07-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        diaquabis(N-propylglycinato)copper(ii)
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C10 H24 Cu N2 O6'
_chemical_formula_sum            'C10 H24 Cu N2 O6'
_chemical_formula_weight         331.85

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 '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        'I 2/a'
_space_group_name_Hall           '-I 2ya'

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

_cell_length_a                   9.3725(4)
_cell_length_b                   7.3714(4)
_cell_length_c                   21.2849(7)
_cell_angle_alpha                90
_cell_angle_beta                 90.496(3)
_cell_angle_gamma                90
_cell_volume                     1470.49(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    1004
_cell_measurement_theta_min      4.7540
_cell_measurement_theta_max      30.8550

_exptl_crystal_description       prism
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.499
_exptl_crystal_F_000             700
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    1.508
_shelx_estimated_absorpt_T_min   0.752
_shelx_estimated_absorpt_T_max   0.915
_exptl_absorpt_correction_T_min  0.84372
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      295(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.3426
_diffrn_reflns_number            2865
_diffrn_reflns_av_unetI/netI     0.0395
_diffrn_reflns_av_R_equivalents  0.0228
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         4.349
_diffrn_reflns_theta_max         26.998
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             1597
_reflns_number_gt                1275
_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       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_structure_solution    'SHELXS-2016/4 (Sheldrick, 2016)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'MERCURY (C.F. Macrae et al., 2008)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0359P)²] 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     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         1597
_refine_ls_number_parameters     97
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0538
_refine_ls_R_factor_gt           0.0379
_refine_ls_wR_factor_ref         0.0809
_refine_ls_wR_factor_gt          0.0755
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_restrained_S_all      1.074
_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
O1W O 0.2066(3) 0.5573(3) 0.28858(11) 0.0446(5) Uani 1 1 d . . . . .
H1W H 0.144(3) 0.603(4) 0.2746(12) 0.038(9) Uiso 1 1 d . . . . .
H2W H 0.253(3) 0.623(4) 0.3030(13) 0.040(10) Uiso 1 1 d . . . . .
Cu Cu 0.2500 0.2500 0.2500 0.02827(15) Uani 1 2 d S . P . .
O2 O -0.09881(18) 0.2056(3) 0.35250(8) 0.0374(5) Uani 1 1 d . . . . .
O1 O 0.04782(17) 0.2042(2) 0.27081(7) 0.0318(4) Uani 1 1 d . . . . .
N1 N 0.2846(2) 0.1795(3) 0.34058(8) 0.0264(4) Uani 1 1 d . . . . .
H1 H 0.2968 0.0475 0.3414 0.032 Uiso 1 1 calc R U . . .
C1 C 0.0217(2) 0.2079(3) 0.32949(11) 0.0275(5) Uani 1 1 d . . . . .
C3 C 0.4122(2) 0.2588(4) 0.37138(10) 0.0330(5) Uani 1 1 d . . . . .
H3A H 0.4062 0.3898 0.3680 0.040 Uiso 1 1 calc R U . . .
H3B H 0.4958 0.2205 0.3483 0.040 Uiso 1 1 calc R U . . .
C2 C 0.1501(2) 0.2197(3) 0.37360(10) 0.0311(6) Uani 1 1 d . . . . .
H2A H 0.1553 0.3405 0.3915 0.037 Uiso 1 1 calc R U . . .
H2B H 0.1382 0.1341 0.4078 0.037 Uiso 1 1 calc R U . . .
C4 C 0.4341(3) 0.2100(4) 0.43990(11) 0.0394(7) Uani 1 1 d . . . . .
H4A H 0.3583 0.2633 0.4645 0.047 Uiso 1 1 calc R U . . .
H4B H 0.4289 0.0793 0.4447 0.047 Uiso 1 1 calc R U . . .
C5 C 0.5769(3) 0.2766(5) 0.46454(13) 0.0530(8) Uani 1 1 d . . . . .
H5A H 0.6523 0.2216 0.4409 0.080 Uiso 1 1 calc R U . . .
H5B H 0.5871 0.2444 0.5081 0.080 Uiso 1 1 calc R U . . .
H5C H 0.5820 0.4061 0.4603 0.080 Uiso 1 1 calc R U . . .


_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
Cu O1 1.9787(16) . ?
Cu O1 1.9787(16) 7 ?
Cu N1 2.0202(18) 7 ?
Cu N1 2.0202(17) . ?
O2 C1 1.235(3) . ?
O1 C1 1.275(3) . ?
N1 C2 1.478(3) . ?
N1 C3 1.480(3) . ?
C1 C2 1.522(3) . ?
C3 C4 1.514(3) . ?
C4 C5 1.516(3) . ?

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 Cu O1 180.0 . 7 ?
O1 Cu N1 96.41(7) . 7 ?
O1 Cu N1 83.59(7) 7 7 ?
O1 Cu N1 83.59(7) . . ?
O1 Cu N1 96.41(7) 7 . ?
N1 Cu N1 180.0 7 . ?
C1 O1 Cu 114.08(14) . . ?
C2 N1 C3 113.56(18) . . ?
C2 N1 Cu 105.78(14) . . ?
C3 N1 Cu 116.33(14) . . ?
O2 C1 O1 124.9(2) . . ?
O2 C1 C2 118.5(2) . . ?
O1 C1 C2 116.60(19) . . ?
N1 C3 C4 115.79(19) . . ?
N1 C2 C1 111.60(18) . . ?
C5 C4 C3 111.6(2) . . ?

_refine_diff_density_max         0.373
_refine_diff_density_min         -0.307
_refine_diff_density_rms         0.064

####################################################################### 
# 
# 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_6
_database_code_depnum_ccdc_archive 'CCDC 2069287'
loop_
_audit_author_name
_audit_author_address
'Darko Vusak'
;Department of Chemistry, Faculty of Science, University of Zagreb
Croatia
;
_audit_update_record             
;
2021-03-10 deposited with the CCDC.	2021-07-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        diaquabis(N-propylglycinato)cobalt(ii)
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C10 H24 Co N2 O6'
_chemical_formula_sum            'C10 H24 Co N2 O6'
_chemical_formula_weight         327.24

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'
N N 0.0061 0.0033 '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'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

_cell_length_a                   10.4296(13)
_cell_length_b                   7.2609(9)
_cell_length_c                   10.0987(10)
_cell_angle_alpha                90
_cell_angle_beta                 107.734(13)
_cell_angle_gamma                90
_cell_volume                     728.42(16)
_cell_formula_units_Z            2
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    1106
_cell_measurement_theta_min      4.8810
_cell_measurement_theta_max      28.1260

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.492
_exptl_crystal_F_000             346
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    1.201
_shelx_estimated_absorpt_T_min   0.787
_shelx_estimated_absorpt_T_max   0.942
_exptl_absorpt_correction_T_min  0.82723
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      295(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.3426
_diffrn_reflns_number            2294
_diffrn_reflns_av_unetI/netI     0.0779
_diffrn_reflns_av_R_equivalents  0.051
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         4.103
_diffrn_reflns_theta_max         25.985
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             2294
_reflns_number_gt                1435
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 _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       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXS-2016/4 (Sheldrick, 2016)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'MERCURY (C.F. Macrae et al., 2008)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_refine_special_details          
;
 Refined as a 2-component twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0408P)²] 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     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2294
_refine_ls_number_parameters     98
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0707
_refine_ls_R_factor_gt           0.0379
_refine_ls_wR_factor_ref         0.0823
_refine_ls_wR_factor_gt          0.0762
_refine_ls_goodness_of_fit_ref   0.863
_refine_ls_restrained_S_all      0.863
_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
H1WB H -0.056(3) 0.149(5) -0.249(3) 0.065(14) Uiso 1 1 d D . . . .
H1WA H -0.125(4) 0.257(3) -0.182(4) 0.081(17) Uiso 1 1 d D . . . .
Co Co 0.0000 0.0000 0.0000 0.0292(2) Uani 1 2 d S . P . .
C3 C 0.3132(3) 0.0025(5) 0.0654(3) 0.0365(8) Uani 1 1 d . . . . .
H3C H 0.3079 0.0001 0.1597 0.044 Uiso 1 1 calc R U . . .
H3D H 0.3903 0.0771 0.0653 0.044 Uiso 1 1 calc R U . . .
O1W O -0.0959(3) 0.1516(4) -0.1884(3) 0.0389(6) Uani 1 1 d D . . . .
C1 C -0.1247(4) -0.3424(5) -0.1046(3) 0.0337(9) Uani 1 1 d . . . . .
O1 O -0.0322(2) -0.2380(3) -0.1182(2) 0.0359(6) Uani 1 1 d . . . . .
C4 C 0.3340(4) -0.1910(5) 0.0217(4) 0.0450(10) Uani 1 1 d . . . . .
H4A H 0.3475 -0.1881 -0.0691 0.054 Uiso 1 1 calc R U . . .
H4B H 0.2540 -0.2636 0.0143 0.054 Uiso 1 1 calc R U . . .
O2 O -0.1633(3) -0.4847(4) -0.1735(2) 0.0455(7) Uani 1 1 d . . . . .
N1 N 0.1897(3) 0.0890(4) -0.0267(3) 0.0310(7) Uani 1 1 d . . . . .
H1 H 0.1863 0.0658 -0.1233 0.037 Uiso 1 1 calc R U . . .
C5 C 0.4545(4) -0.2814(6) 0.1250(4) 0.0657(13) Uani 1 1 d . . . . .
H5A H 0.5329 -0.2062 0.1363 0.099 Uiso 1 1 calc R U . . .
H5B H 0.4691 -0.4006 0.0912 0.099 Uiso 1 1 calc R U . . .
H5C H 0.4379 -0.2944 0.2130 0.099 Uiso 1 1 calc R U . . .
C2 C -0.1897(4) -0.2913(4) 0.0053(3) 0.0372(9) Uani 1 1 d . . . . .
H2A H -0.2816 -0.3361 -0.0225 0.045 Uiso 1 1 calc R U . . .
H2B H -0.1413 -0.3506 0.0923 0.045 Uiso 1 1 calc R U . . .


_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
Co O1 2.069(2) . ?
Co O1 2.069(2) 3 ?
Co O1W 2.162(2) . ?
Co O1W 2.162(2) 3 ?
Co N1 2.174(3) 3 ?
Co N1 2.174(3) . ?
C3 N1 1.479(4) . ?
C3 C4 1.509(5) . ?
C1 O2 1.242(4) . ?
C1 O1 1.267(4) . ?
C1 C2 1.512(4) . ?
C4 C5 1.517(5) . ?
N1 C2 1.485(4) 3 ?
C2 N1 1.485(4) 3 ?

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 Co O1 180.0 . 3 ?
O1 Co O1W 88.11(10) . . ?
O1 Co O1W 91.89(10) 3 . ?
O1 Co O1W 91.89(10) . 3 ?
O1 Co O1W 88.11(10) 3 3 ?
O1W Co O1W 180.0 . 3 ?
O1 Co N1 80.17(10) . 3 ?
O1 Co N1 99.83(10) 3 3 ?
O1W Co N1 93.77(10) . 3 ?
O1W Co N1 86.23(10) 3 3 ?
O1 Co N1 99.83(10) . . ?
O1 Co N1 80.17(10) 3 . ?
O1W Co N1 86.23(10) . . ?
O1W Co N1 93.77(10) 3 . ?
N1 Co N1 180.0 3 . ?
N1 C3 C4 112.8(3) . . ?
O2 C1 O1 124.4(3) . . ?
O2 C1 C2 118.3(3) . . ?
O1 C1 C2 117.3(3) . . ?
C1 O1 Co 115.6(2) . . ?
C3 C4 C5 111.4(3) . . ?
C3 N1 C2 111.5(3) . 3 ?
C3 N1 Co 116.5(2) . . ?
C2 N1 Co 103.6(2) 3 . ?
N1 C2 C1 111.7(3) 3 . ?

_refine_diff_density_max         0.490
_refine_diff_density_min         -0.334
_refine_diff_density_rms         0.069

####################################################################### 
# 
# 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_3_RT
_database_code_depnum_ccdc_archive 'CCDC 2084504'
loop_
_audit_author_name
_audit_author_address
'Darko Vusak'
;Department of Chemistry, Faculty of Science, University of Zagreb
Croatia
;
_audit_update_record             
;
2021-05-18 deposited with the CCDC.	2021-07-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        diaquabis(N-ethylglycine)cobalt(ii)
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C8 H20 Co N2 O6'
_chemical_formula_sum            'C8 H20 Co N2 O6'
_chemical_formula_weight         299.19

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   5.4717(3)
_cell_length_b                   7.1941(4)
_cell_length_c                   8.8468(4)
_cell_angle_alpha                113.095(4)
_cell_angle_beta                 92.008(4)
_cell_angle_gamma                106.385(5)
_cell_volume                     303.11(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    2170
_cell_measurement_theta_min      5.5570
_cell_measurement_theta_max      78.6240

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.639
_exptl_crystal_F_000             157
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.058
_exptl_crystal_size_mid          0.056
_exptl_crystal_size_min          0.025
_exptl_absorpt_coefficient_mu    11.317
_shelx_estimated_absorpt_T_min   0.560
_shelx_estimated_absorpt_T_max   0.765
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.88440
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      295(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            3012
_diffrn_reflns_av_unetI/netI     0.0464
_diffrn_reflns_av_R_equivalents  0.0511
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         5.512
_diffrn_reflns_theta_max         72.390
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             1186
_reflns_number_gt                1186
_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       'CrysAlisPro 1.171.41.92a (Rigaku OD, 2020)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.92a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.92a (Rigaku OD, 2020)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'MERCURY (C.F. Macrae et al., 2008)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.1030P)²] 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     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         1186
_refine_ls_number_parameters     87
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0484
_refine_ls_R_factor_gt           0.0484
_refine_ls_wR_factor_ref         0.1261
_refine_ls_wR_factor_gt          0.1261
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_restrained_S_all      1.056
_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
Co Co 0.500000 1.000000 0.500000 0.0231(3) Uani 1 2 d S . P . .
O1W O 0.2262(4) 0.8727(3) 0.6317(3) 0.0305(5) Uani 1 1 d D . . . .
O1 O 0.7225(4) 0.8040(3) 0.4851(3) 0.0305(5) Uani 1 1 d . . . . .
O2 O 0.7576(5) 0.4875(4) 0.3345(3) 0.0390(6) Uani 1 1 d . . . . .
N1 N 0.2871(5) 0.7225(4) 0.2745(3) 0.0256(5) Uani 1 1 d . . . . .
H1 H 0.103110 0.693882 0.282386 0.031 Uiso 1 1 calc R U . . .
C1 C 0.6351(6) 0.6155(5) 0.3719(4) 0.0280(6) Uani 1 1 d . . . . .
C3 C 0.3210(7) 0.7383(5) 0.1140(4) 0.0336(7) Uani 1 1 d . . . . .
H3A H 0.239058 0.599044 0.023039 0.040 Uiso 1 1 calc R U . . .
H3B H 0.503731 0.781306 0.107905 0.040 Uiso 1 1 calc R U . . .
C2 C 0.3602(6) 0.5429(5) 0.2822(4) 0.0307(6) Uani 1 1 d . . . . .
H2A H 0.344336 0.436537 0.169822 0.037 Uiso 1 1 calc R U . . .
H2B H 0.242026 0.476814 0.339517 0.037 Uiso 1 1 calc R U . . .
C4 C 0.2064(8) 0.8966(7) 0.0940(5) 0.0458(9) Uani 1 1 d . . . . .
H4A H 0.232077 0.902208 -0.011067 0.069 Uiso 1 1 calc R U . . .
H4B H 0.024759 0.853060 0.097835 0.069 Uiso 1 1 calc R U . . .
H4C H 0.289279 1.035217 0.182652 0.069 Uiso 1 1 calc R U . . .
H1WB H 0.075(4) 0.853(8) 0.589(7) 0.064(16) Uiso 1 1 d D . . . .
H1WA H 0.229(9) 0.768(6) 0.653(7) 0.071(17) Uiso 1 1 d D . . . .


_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
Co O1 2.079(2) . ?
Co O1 2.079(2) 2_676 ?
Co O1W 2.151(2) 2_676 ?
Co O1W 2.151(2) . ?
Co N1 2.173(2) 2_676 ?
Co N1 2.173(2) . ?
O1W H1WB 0.847(10) . ?
O1W H1WA 0.848(10) . ?
O1 C1 1.267(4) . ?
O2 C1 1.238(4) . ?
N1 C2 1.480(4) . ?
N1 C3 1.482(4) . ?
N1 H1 0.9800 . ?
C1 C2 1.521(4) . ?
C3 C4 1.508(5) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?

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 Co O1 180.0 . 2_676 ?
O1 Co O1W 84.50(8) . 2_676 ?
O1 Co O1W 95.50(8) 2_676 2_676 ?
O1 Co O1W 95.50(8) . . ?
O1 Co O1W 84.50(8) 2_676 . ?
O1W Co O1W 180.0 2_676 . ?
O1 Co N1 99.63(8) . 2_676 ?
O1 Co N1 80.37(8) 2_676 2_676 ?
O1W Co N1 87.02(9) 2_676 2_676 ?
O1W Co N1 92.98(9) . 2_676 ?
O1 Co N1 80.37(8) . . ?
O1 Co N1 99.63(8) 2_676 . ?
O1W Co N1 92.98(9) 2_676 . ?
O1W Co N1 87.02(9) . . ?
N1 Co N1 180.0 2_676 . ?
Co O1W H1WB 109(3) . . ?
Co O1W H1WA 123(4) . . ?
H1WB O1W H1WA 110(3) . . ?
C1 O1 Co 115.99(18) . . ?
C2 N1 C3 111.9(2) . . ?
C2 N1 Co 105.35(17) . . ?
C3 N1 Co 117.0(2) . . ?
C2 N1 H1 107.4 . . ?
C3 N1 H1 107.4 . . ?
Co N1 H1 107.4 . . ?
O2 C1 O1 123.8(3) . . ?
O2 C1 C2 118.9(3) . . ?
O1 C1 C2 117.3(2) . . ?
N1 C3 C4 112.0(3) . . ?
N1 C3 H3A 109.2 . . ?
C4 C3 H3A 109.2 . . ?
N1 C3 H3B 109.2 . . ?
C4 C3 H3B 109.2 . . ?
H3A C3 H3B 107.9 . . ?
N1 C2 C1 112.0(2) . . ?
N1 C2 H2A 109.2 . . ?
C1 C2 H2A 109.2 . . ?
N1 C2 H2B 109.2 . . ?
C1 C2 H2B 109.2 . . ?
H2A C2 H2B 107.9 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?

_refine_diff_density_max         0.977
_refine_diff_density_min         -0.767
_refine_diff_density_rms         0.109


_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: water'
####################################################################### 
# 
# 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_4_RT
_database_code_depnum_ccdc_archive 'CCDC 2084506'
loop_
_audit_author_name
_audit_author_address
'Darko Vusak'
;Department of Chemistry, Faculty of Science, University of Zagreb
Croatia
;
_audit_update_record             
;
2021-05-18 deposited with the CCDC.	2021-07-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        diaquabis(N-ethylglycinato)nickel(ii)
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C8 H20 N2 Ni O6'
_chemical_formula_sum            'C8 H20 N2 Ni O6'
_chemical_formula_weight         298.97

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   5.44882(8)
_cell_length_b                   7.15455(10)
_cell_length_c                   8.83552(11)
_cell_angle_alpha                113.6920(12)
_cell_angle_beta                 91.6006(11)
_cell_angle_gamma                106.5605(12)
_cell_volume                     298.319(8)
_cell_formula_units_Z            1
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    5732
_cell_measurement_theta_min      5.5430
_cell_measurement_theta_max      79.3250

_exptl_crystal_description       prism
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.664
_exptl_crystal_F_000             158
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_exptl_absorpt_coefficient_mu    2.568
_shelx_estimated_absorpt_T_min   0.731
_shelx_estimated_absorpt_T_max   0.878
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.89917
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      295(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            7113
_diffrn_reflns_av_unetI/netI     0.0133
_diffrn_reflns_av_R_equivalents  0.0231
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         5.541
_diffrn_reflns_theta_max         79.555
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             1268
_reflns_number_gt                1249
_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       'CrysAlisPro 1.171.41.92a (Rigaku OD, 2020)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.92a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.92a (Rigaku OD, 2020)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'MERCURY (C.F. Macrae et al., 2008)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0312P)²+0.1019P] 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     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         1268
_refine_ls_number_parameters     87
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0223
_refine_ls_R_factor_gt           0.0221
_refine_ls_wR_factor_ref         0.0599
_refine_ls_wR_factor_gt          0.0597
_refine_ls_goodness_of_fit_ref   1.109
_refine_ls_restrained_S_all      1.109
_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
Ni Ni 0.500000 0.500000 0.500000 0.01907(11) Uani 1 2 d S . P . .
O1W O 0.23189(19) 0.37661(16) 0.63126(12) 0.0254(2) Uani 1 1 d . . . . .
O1 O 0.27626(17) 0.69109(14) 0.51188(12) 0.0254(2) Uani 1 1 d . . . . .
O2 O 0.2433(2) 1.01307(16) 0.66444(14) 0.0335(2) Uani 1 1 d . . . . .
N1 N 0.7105(2) 0.77284(17) 0.72304(13) 0.0218(2) Uani 1 1 d . . . . .
H1 H 0.895274 0.800972 0.714490 0.026 Uiso 1 1 calc R U . . .
C1 C 0.3648(2) 0.8828(2) 0.62625(16) 0.0222(2) Uani 1 1 d . . . . .
C2 C 0.6395(2) 0.9543(2) 0.71718(17) 0.0258(3) Uani 1 1 d . . . . .
H2A H 0.760296 1.021513 0.660942 0.031 Uiso 1 1 calc R U . . .
H2B H 0.654551 1.061425 0.830622 0.031 Uiso 1 1 calc R U . . .
C3 C 0.6771(3) 0.7601(2) 0.88455(16) 0.0283(3) Uani 1 1 d . . . . .
H3A H 0.493614 0.717264 0.891350 0.034 Uiso 1 1 calc R U . . .
H3B H 0.760011 0.901648 0.975555 0.034 Uiso 1 1 calc R U . . .
C4 C 0.7917(4) 0.6012(3) 0.9049(2) 0.0408(4) Uani 1 1 d . . . . .
H4A H 0.766063 0.597685 1.010913 0.061 Uiso 1 1 calc R U . . .
H4B H 0.707806 0.460221 0.816282 0.061 Uiso 1 1 calc R U . . .
H4C H 0.974069 0.644513 0.900445 0.061 Uiso 1 1 calc R U . . .
H1WA H 0.239(4) 0.274(4) 0.639(3) 0.041(5) Uiso 1 1 d . . . . .
H1WB H 0.088(5) 0.359(3) 0.594(3) 0.043(5) Uiso 1 1 d . . . . .


_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
Ni O1 2.0514(9) 2_666 ?
Ni O1 2.0514(9) . ?
Ni O1W 2.1073(10) 2_666 ?
Ni O1W 2.1073(10) . ?
Ni N1 2.1250(10) . ?
Ni N1 2.1250(10) 2_666 ?
O1W H1WA 0.78(2) . ?
O1W H1WB 0.80(2) . ?
O1 C1 1.2715(16) . ?
O2 C1 1.2376(16) . ?
N1 C2 1.4757(16) . ?
N1 C3 1.4791(17) . ?
N1 H1 0.9800 . ?
C1 C2 1.5212(17) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C4 1.509(2) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?

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 Ni O1 180.0 2_666 . ?
O1 Ni O1W 84.66(4) 2_666 2_666 ?
O1 Ni O1W 95.34(4) . 2_666 ?
O1 Ni O1W 95.34(4) 2_666 . ?
O1 Ni O1W 84.66(4) . . ?
O1W Ni O1W 180.0 2_666 . ?
O1 Ni N1 98.01(4) 2_666 . ?
O1 Ni N1 81.99(4) . . ?
O1W Ni N1 87.70(4) 2_666 . ?
O1W Ni N1 92.30(4) . . ?
O1 Ni N1 81.99(4) 2_666 2_666 ?
O1 Ni N1 98.01(4) . 2_666 ?
O1W Ni N1 92.30(4) 2_666 2_666 ?
O1W Ni N1 87.70(4) . 2_666 ?
N1 Ni N1 180.0 . 2_666 ?
Ni O1W H1WA 117.0(15) . . ?
Ni O1W H1WB 110.2(15) . . ?
H1WA O1W H1WB 110(2) . . ?
C1 O1 Ni 114.99(8) . . ?
C2 N1 C3 111.39(10) . . ?
C2 N1 Ni 105.06(7) . . ?
C3 N1 Ni 117.96(8) . . ?
C2 N1 H1 107.3 . . ?
C3 N1 H1 107.3 . . ?
Ni N1 H1 107.3 . . ?
O2 C1 O1 124.02(12) . . ?
O2 C1 C2 119.01(11) . . ?
O1 C1 C2 116.95(10) . . ?
N1 C2 C1 112.29(10) . . ?
N1 C2 H2A 109.1 . . ?
C1 C2 H2A 109.1 . . ?
N1 C2 H2B 109.1 . . ?
C1 C2 H2B 109.1 . . ?
H2A C2 H2B 107.9 . . ?
N1 C3 C4 112.07(12) . . ?
N1 C3 H3A 109.2 . . ?
C4 C3 H3A 109.2 . . ?
N1 C3 H3B 109.2 . . ?
C4 C3 H3B 109.2 . . ?
H3A C3 H3B 107.9 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?

_refine_diff_density_max         0.265
_refine_diff_density_min         -0.363
_refine_diff_density_rms         0.050


_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: water'
####################################################################### 
# 
# 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_5p
_database_code_depnum_ccdc_archive 'CCDC 2069288'
loop_
_audit_author_name
_audit_author_address
'Darko Vusak'
;Department of Chemistry, Faculty of Science, University of Zagreb
Croatia
;
_audit_update_record             
;
2021-03-10 deposited with the CCDC.	2021-07-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        catena-[bis(μ-N-ethylglycinato)copper(ii)]
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
;
(C8 H16 Cu N2 O4)n
;
_chemical_formula_sum            'C8 H16 Cu N2 O4'
_chemical_formula_weight         267.77

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

_cell_length_a                   10.0467(8)
_cell_length_b                   6.3568(5)
_cell_length_c                   9.0286(9)
_cell_angle_alpha                90
_cell_angle_beta                 114.398(10)
_cell_angle_gamma                90
_cell_volume                     525.12(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    2405
_cell_measurement_theta_min      4.9580
_cell_measurement_theta_max      31.8050

_exptl_crystal_description       plate
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.693
_exptl_crystal_F_000             278
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.380
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    2.076
_shelx_estimated_absorpt_T_min   0.506
_shelx_estimated_absorpt_T_max   0.922
_exptl_absorpt_correction_T_min  0.81364
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      295(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.3426
_diffrn_reflns_number            4536
_diffrn_reflns_av_unetI/netI     0.0209
_diffrn_reflns_av_R_equivalents  0.0241
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         4.455
_diffrn_reflns_theta_max         26.491
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             1074
_reflns_number_gt                968
_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       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_structure_solution    'SHELXS-2016/4 (Sheldrick, 2016)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'MERCURY (C.F. Macrae et al., 2008)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0375P)²+0.2782P] 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         1074
_refine_ls_number_parameters     71
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0329
_refine_ls_R_factor_gt           0.0277
_refine_ls_wR_factor_ref         0.0703
_refine_ls_wR_factor_gt          0.0680
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_restrained_S_all      1.055
_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
C2 C 0.2468(2) -0.0441(3) 0.0481(3) 0.0269(5) Uani 1 1 d . . . . .
H2A H 0.1862 -0.1113 -0.0541 0.032 Uiso 1 1 calc R U . . .
H2B H 0.1838 0.0066 0.0978 0.032 Uiso 1 1 calc R U . . .
Cu Cu 0.5000 0.0000 0.0000 0.02634(15) Uani 1 2 d S . P . .
O1 O 0.52236(16) 0.2111(3) -0.14821(18) 0.0306(4) Uani 1 1 d . . . . .
O2 O 0.67780(18) 0.1923(3) 0.2469(2) 0.0405(4) Uani 1 1 d . . . . .
N1 N 0.32664(19) 0.1328(3) 0.0186(2) 0.0284(4) Uani 1 1 d . . . . .
H1 H 0.3651 0.2158 0.1191 0.034 Uiso 1 1 calc R U . . .
C1 C 0.6442(2) 0.2018(3) -0.1602(3) 0.0265(5) Uani 1 1 d . . . . .
C3 C 0.2381(3) 0.2762(4) -0.1104(3) 0.0369(5) Uani 1 1 d . . . . .
H3A H 0.2028 0.2002 -0.2127 0.044 Uiso 1 1 calc R U . . .
H3B H 0.3008 0.3884 -0.1171 0.044 Uiso 1 1 calc R U . . .
C4 C 0.1088(3) 0.3742(4) -0.0934(3) 0.0402(6) Uani 1 1 d . . . . .
H4A H 0.0398 0.2665 -0.0994 0.060 Uiso 1 1 calc R U . . .
H4B H 0.0633 0.4739 -0.1794 0.060 Uiso 1 1 calc R U . . .
H4C H 0.1410 0.4446 0.0097 0.060 Uiso 1 1 calc R U . . .


_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
C2 N1 1.468(3) . ?
C2 C1 1.521(3) 3_655 ?
Cu O1 1.9725(14) 3_655 ?
Cu O1 1.9725(14) . ?
Cu N1 2.0041(17) . ?
Cu N1 2.0042(17) 3_655 ?
O1 C1 1.274(3) . ?
O2 C1 1.227(3) 4_566 ?
N1 C3 1.457(3) . ?
C1 O2 1.227(3) 4_565 ?
C1 C2 1.521(3) 3_655 ?
C3 C4 1.505(3) . ?

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 C2 C1 109.17(17) . 3_655 ?
O1 Cu O1 180.0 3_655 . ?
O1 Cu N1 83.30(7) 3_655 . ?
O1 Cu N1 96.70(7) . . ?
O1 Cu N1 96.70(7) 3_655 3_655 ?
O1 Cu N1 83.30(7) . 3_655 ?
N1 Cu N1 180.0 . 3_655 ?
C1 O1 Cu 114.11(13) . . ?
C3 N1 C2 115.18(18) . . ?
C3 N1 Cu 117.46(14) . . ?
C2 N1 Cu 104.55(13) . . ?
O2 C1 O1 125.3(2) 4_565 . ?
O2 C1 C2 119.37(19) 4_565 3_655 ?
O1 C1 C2 115.31(18) . 3_655 ?
N1 C3 C4 116.4(2) . . ?

_refine_diff_density_max         0.471
_refine_diff_density_min         -0.198
_refine_diff_density_rms         0.058

####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 2069291'
loop_
_audit_author_name
_audit_author_address
'Darko Vusak'
;Department of Chemistry, Faculty of Science, University of Zagreb
Croatia
;
_audit_update_record             
;
2021-03-10 deposited with the CCDC.	2021-07-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        diaquabis(sarcosinato)copper(II)
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C6 H16 Cu N2 O6'
_chemical_formula_sum            'C6 H16 Cu N2 O6'
_chemical_formula_weight         275.75

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   7.0311(10)
_cell_length_b                   7.4825(11)
_cell_length_c                   10.6021(10)
_cell_angle_alpha                78.541(10)
_cell_angle_beta                 89.938(10)
_cell_angle_gamma                78.408(13)
_cell_volume                     535.07(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    1973
_cell_measurement_theta_min      5.2600
_cell_measurement_theta_max      32.2040

_exptl_crystal_description       prism
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.712
_exptl_crystal_F_000             286
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.760
_exptl_crystal_size_mid          0.610
_exptl_crystal_size_min          0.530
_exptl_absorpt_coefficient_mu    2.053
_shelx_estimated_absorpt_T_min   0.304
_shelx_estimated_absorpt_T_max   0.409
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.67098
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      295(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.3426
_diffrn_reflns_number            4095
_diffrn_reflns_av_unetI/netI     0.0278
_diffrn_reflns_av_R_equivalents  0.0202
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         4.362
_diffrn_reflns_theta_max         27.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             2321
_reflns_number_gt                2089
_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       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_structure_solution    'SHELXS-2016/4 (Sheldrick, 2016)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'MERCURY (C.F. Macrae et al., 2008)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0469P)²+0.0167P] 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     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2321
_refine_ls_number_parameters     157
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0332
_refine_ls_R_factor_gt           0.0292
_refine_ls_wR_factor_ref         0.0825
_refine_ls_wR_factor_gt          0.0792
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_restrained_S_all      1.085
_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
C11 C 0.4804(3) 0.2190(3) 0.37291(18) 0.0348(4) Uani 1 1 d . . . . .
C21 C 0.3070(3) 0.8202(3) 0.5865(2) 0.0376(4) Uani 1 1 d . . . . .
H21A H 0.2290 0.8490 0.6581 0.045 Uiso 1 1 calc R U . . .
H21B H 0.2791 0.9281 0.5164 0.045 Uiso 1 1 calc R U . . .
C31 C 0.0899(3) 0.7175(3) 0.4480(2) 0.0461(5) Uani 1 1 d . . . . .
H31A H -0.0264 0.7668 0.4877 0.069 Uiso 1 1 calc R U . . .
H31B H 0.0715 0.6118 0.4145 0.069 Uiso 1 1 calc R U . . .
H31C H 0.1185 0.8115 0.3791 0.069 Uiso 1 1 calc R U . . .
N11 N 0.2528(2) 0.6598(2) 0.54450(16) 0.0341(3) Uani 1 1 d . . . . .
H11 H 0.2056 0.5863 0.6206 0.041 Uiso 1 1 calc R U . . .
O11 O 0.3728(2) 0.36187(19) 0.39999(15) 0.0413(3) Uani 1 1 d . . . . .
O21 O 0.4213(2) 0.1073(2) 0.31792(16) 0.0494(4) Uani 1 1 d . . . . .
O1W O 0.4857(2) 0.2554(2) 0.70982(17) 0.0483(4) Uani 1 1 d D . . . .
Cu1 Cu 0.5000 0.5000 0.5000 0.03413(12) Uani 1 2 d S . P . .
H1WA H 0.490(4) 0.1461(19) 0.698(3) 0.057(8) Uiso 1 1 d D . . . .
H1WB H 0.382(3) 0.287(4) 0.748(3) 0.069(9) Uiso 1 1 d D . . . .
C12 C 0.0522(3) 0.3329(3) -0.14193(18) 0.0343(4) Uani 1 1 d . . . . .
C22 C -0.1584(3) 0.3764(3) -0.10601(19) 0.0355(4) Uani 1 1 d . . . . .
H22A H -0.1700 0.4491 -0.0391 0.043 Uiso 1 1 calc R U . . .
H22B H -0.2368 0.4507 -0.1806 0.043 Uiso 1 1 calc R U . . .
C32 C -0.3917(3) 0.2288(3) 0.0290(2) 0.0480(5) Uani 1 1 d . . . . .
H32A H -0.3481 0.2696 0.1022 0.072 Uiso 1 1 calc R U . . .
H32B H -0.4316 0.1124 0.0572 0.072 Uiso 1 1 calc R U . . .
H32C H -0.4994 0.3204 -0.0144 0.072 Uiso 1 1 calc R U . . .
N12 N -0.2320(2) 0.2044(2) -0.05990(16) 0.0365(4) Uani 1 1 d . . . . .
H12 H -0.2873 0.1747 -0.1361 0.044 Uiso 1 1 calc R U . . .
O12 O 0.1403(2) 0.1646(2) -0.11455(16) 0.0466(4) Uani 1 1 d . . . . .
O22 O 0.1289(2) 0.4622(2) -0.19616(14) 0.0448(4) Uani 1 1 d . . . . .
O2W O 0.0651(3) 0.1676(3) 0.1860(2) 0.0580(5) Uani 1 1 d D . . . .
Cu2 Cu 0.0000 0.0000 0.0000 0.04684(14) Uani 1 2 d S . P . .
H2WA H 0.000(3) 0.273(2) 0.193(3) 0.058(8) Uiso 1 1 d D . . . .
H2WB H 0.172(2) 0.146(3) 0.228(2) 0.057(8) Uiso 1 1 d D . . . .


_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
C11 O21 1.243(2) . ?
C11 O11 1.263(2) . ?
C11 C21 1.511(3) 2_666 ?
C21 N11 1.476(2) . ?
C21 C11 1.511(3) 2_666 ?
C31 N11 1.474(3) . ?
N11 Cu1 2.0146(17) . ?
O11 Cu1 1.9497(13) . ?
Cu1 O11 1.9497(13) 2_666 ?
Cu1 N11 2.0146(17) 2_666 ?
C12 O22 1.243(2) . ?
C12 O12 1.263(2) . ?
C12 C22 1.516(3) . ?
C22 N12 1.477(2) . ?
C32 N12 1.472(3) . ?
N12 Cu2 2.0041(17) . ?
O12 Cu2 1.9637(14) . ?
Cu2 O12 1.9638(14) 2 ?
Cu2 N12 2.0041(17) 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
O21 C11 O11 124.14(19) . . ?
O21 C11 C21 118.38(18) . 2_666 ?
O11 C11 C21 117.46(16) . 2_666 ?
N11 C21 C11 111.72(16) . 2_666 ?
C31 N11 C21 112.20(16) . . ?
C31 N11 Cu1 118.08(13) . . ?
C21 N11 Cu1 107.07(12) . . ?
C11 O11 Cu1 115.30(12) . . ?
O11 Cu1 O11 180.0 . 2_666 ?
O11 Cu1 N11 95.59(6) . . ?
O11 Cu1 N11 84.41(6) 2_666 . ?
O11 Cu1 N11 84.41(6) . 2_666 ?
O11 Cu1 N11 95.59(6) 2_666 2_666 ?
N11 Cu1 N11 180.00(6) . 2_666 ?
O22 C12 O12 123.52(19) . . ?
O22 C12 C22 119.15(18) . . ?
O12 C12 C22 117.33(16) . . ?
N12 C22 C12 111.35(16) . . ?
C32 N12 C22 113.12(17) . . ?
C32 N12 Cu2 117.67(14) . . ?
C22 N12 Cu2 106.93(11) . . ?
C12 O12 Cu2 114.12(13) . . ?
O12 Cu2 O12 180.0 . 2 ?
O12 Cu2 N12 96.16(6) . 2 ?
O12 Cu2 N12 83.84(6) 2 2 ?
O12 Cu2 N12 83.84(6) . . ?
O12 Cu2 N12 96.16(6) 2 . ?
N12 Cu2 N12 180.0 2 . ?

_refine_diff_density_max         0.364
_refine_diff_density_min         -0.359
_refine_diff_density_rms         0.059


# start Validation Reply Form
_vrf_PLAT910_2                   
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         11 Note  
RESPONSE: These reflections were cut off by the beamstop.
;
# 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_[Cu(Sar)2]n
_database_code_depnum_ccdc_archive 'CCDC 2084505'
loop_
_audit_author_name
_audit_author_address
'Darko Vusak'
;Department of Chemistry, Faculty of Science, University of Zagreb
Croatia
;
_audit_update_record             
;
2021-05-18 deposited with the CCDC.	2021-07-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        catena-[bis(μ-N-methylglycinato)copper(ii)]
_chemical_name_common            catena-[bis(μ-N-sarcosinato)copper(ii)]
_chemical_melting_point          ?
_chemical_formula_moiety         'C6 H12 Cu N2 O4'
_chemical_formula_sum            'C6 H12 Cu N2 O4'
_chemical_formula_weight         239.72

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

_cell_length_a                   7.93670(10)
_cell_length_b                   5.99530(10)
_cell_length_c                   9.0214(2)
_cell_angle_alpha                90
_cell_angle_beta                 90.522(2)
_cell_angle_gamma                90
_cell_volume                     429.247(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    7885
_cell_measurement_theta_min      5.5040
_cell_measurement_theta_max      79.1430

_exptl_crystal_description       prism
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.855
_exptl_crystal_F_000             246
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.053
_exptl_crystal_size_mid          0.044
_exptl_crystal_size_min          0.014
_exptl_absorpt_coefficient_mu    3.531
_shelx_estimated_absorpt_T_min   0.835
_shelx_estimated_absorpt_T_max   0.952
_exptl_absorpt_correction_T_min  0.75237
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      295(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            10596
_diffrn_reflns_av_unetI/netI     0.0145
_diffrn_reflns_av_R_equivalents  0.0340
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         5.574
_diffrn_reflns_theta_max         74.864
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             876
_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       'CrysAlisPro 1.171.41.92a (Rigaku OD, 2020)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.92a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.92a (Rigaku OD, 2020)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'MERCURY (C.F. Macrae et al., 2008)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0626P)²+0.1678P] 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         876
_refine_ls_number_parameters     61
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0313
_refine_ls_R_factor_gt           0.0303
_refine_ls_wR_factor_ref         0.0907
_refine_ls_wR_factor_gt          0.0897
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_restrained_S_all      1.089
_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
Cu Cu 0.500000 0.500000 0.500000 0.0283(2) Uani 1 2 d S . P . .
O1 O 0.46302(17) 0.7397(2) 0.35303(15) 0.0332(3) Uani 1 1 d . . . . .
O2 O 0.2784(2) 0.8464(3) 0.17957(18) 0.0478(4) Uani 1 1 d . . . . .
N1 N 0.30481(19) 0.3552(3) 0.39550(16) 0.0277(4) Uani 1 1 d . . . . .
H1 H 0.349727 0.275747 0.309519 0.033 Uiso 1 1 calc R U . . .
C2 C 0.2044(3) 0.5441(4) 0.3387(2) 0.0305(4) Uani 1 1 d . . . . .
H2A H 0.134351 0.603177 0.417031 0.037 Uiso 1 1 calc R U . . .
H2B H 0.131404 0.494139 0.258547 0.037 Uiso 1 1 calc R U . . .
C1 C 0.3224(2) 0.7249(3) 0.2830(2) 0.0313(4) Uani 1 1 d . . . . .
C3 C 0.2027(3) 0.1954(4) 0.4794(2) 0.0376(5) Uani 1 1 d . . . . .
H3A H 0.273017 0.075697 0.514120 0.056 Uiso 1 1 calc R U . . .
H3B H 0.152997 0.269590 0.562610 0.056 Uiso 1 1 calc R U . . .
H3C H 0.115267 0.136595 0.416419 0.056 Uiso 1 1 calc R U . . .


_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
Cu O1 1.9755(13) . ?
Cu O1 1.9755(13) 3_666 ?
Cu N1 2.0040(15) 3_666 ?
Cu N1 2.0040(15) . ?
O1 C1 1.281(2) . ?
O2 C1 1.232(2) . ?
N1 C2 1.474(3) . ?
N1 C3 1.469(2) . ?
N1 H1 0.9800 . ?
C2 C1 1.521(3) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?

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 Cu O1 180.0 . 3_666 ?
O1 Cu N1 96.31(6) . 3_666 ?
O1 Cu N1 83.69(6) 3_666 3_666 ?
O1 Cu N1 83.69(6) . . ?
O1 Cu N1 96.31(6) 3_666 . ?
N1 Cu N1 180.0 3_666 . ?
C1 O1 Cu 113.84(12) . . ?
C2 N1 C3 112.39(16) . . ?
C2 N1 Cu 104.10(12) . . ?
C3 N1 Cu 117.89(12) . . ?
C2 N1 H1 107.3 . . ?
C3 N1 H1 107.3 . . ?
Cu N1 H1 107.3 . . ?
N1 C2 C1 109.28(16) . . ?
N1 C2 H2A 109.8 . . ?
C1 C2 H2A 109.8 . . ?
N1 C2 H2B 109.8 . . ?
C1 C2 H2B 109.8 . . ?
H2A C2 H2B 108.3 . . ?
O2 C1 O1 124.90(19) . . ?
O2 C1 C2 120.07(18) . . ?
O1 C1 C2 115.02(16) . . ?
N1 C3 H3A 109.5 . . ?
N1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
N1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?

_refine_diff_density_max         0.567
_refine_diff_density_min         -0.486
_refine_diff_density_rms         0.079


_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
