Crystalline multicomponent compounds involving hexaammine cobalt(iii) cations
Darii, Mariana; Beleaev, Ecaterina S.; Kravtsov, Victor Ch.; Bourosh, Paulina; Chumakov, Yurii; Hauser, Jürg; Decurtins, Silvio; Liu, Shi-Xia; Sultanova, Olga; Baca, Svetlana G.; New Journal of Chemistry 46 (2022) 11404–11421; doi:10.1039/D2NJ01655A

data_7061548
_publ_section_title
;
 Crystalline multicomponent compounds involving hexaammine cobalt(iii)
 cations
;
_journal_issue                   23
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              11404
_journal_page_last               11421
_journal_paper_doi               10.1039/D2NJ01655A
_journal_volume                  46
_journal_year                    2022
_chemical_formula_moiety         'Co H18 N6, 2(Cl), C8 H5 O4, 3[H2O]'
_chemical_formula_sum            'C8 H29 Cl2 Co N6 O7'
_chemical_formula_weight         451.194
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-I 2y'
_space_group_name_H-M_alt        'I 1 2/m 1'
_symmetry_Int_Tables_number      12
_audit_creation_date             2022-04-26
_audit_creation_method
;
Olex2 1.5-dev
(compiled 2022.04.21 svn.rca3783a0 for OlexSys, GUI svn.r6444)
;
_audit_update_record
;
2022-05-20 deposited with the CCDC.	2022-05-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.180(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.7503(3)
_cell_length_b                   6.96314(16)
_cell_length_c                   22.1399(5)
_cell_measurement_reflns_used    2868
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.7490
_cell_measurement_theta_min      1.8060
_cell_volume                     1965.21(8)
_computing_molecular_graphics    'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5-dev (Bourhis et al., 2015)'
_diffrn_ambient_temperature      173.15
_diffrn_detector_area_resol_mean 16.0965
_diffrn_measured_fraction_theta_full 0.9985
_diffrn_measured_fraction_theta_max 0.9985
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0467
_diffrn_reflns_av_unetI/netI     0.0356
_diffrn_reflns_Laue_measured_fraction_full 0.9985
_diffrn_reflns_Laue_measured_fraction_max 0.9985
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            11039
_diffrn_reflns_point_group_measured_fraction_full 0.9985
_diffrn_reflns_point_group_measured_fraction_max 0.9985
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         3.07
_exptl_absorpt_coefficient_mu    1.185
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.56613
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   CrysAlisPro
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.525
_exptl_crystal_description       rod
_exptl_crystal_F_000             947.279
_exptl_crystal_size_max          0.4033
_exptl_crystal_size_mid          0.0643
_exptl_crystal_size_min          0.0496
_refine_diff_density_max         0.4175
_refine_diff_density_min         -0.5008
_refine_diff_density_rms         0.0725
_refine_ls_d_res_high            0.8256
_refine_ls_d_res_low             6.6422
_refine_ls_goodness_of_fit_ref   1.0388
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    24
_refine_ls_number_parameters     123
_refine_ls_number_reflns         1989
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0388
_refine_ls_R_factor_all          0.0426
_refine_ls_R_factor_gt           0.0332
_refine_ls_shift/su_max          -0.0008
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0383P)^2^+2.4690P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0809
_refine_ls_wR_factor_ref         0.0888
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              15
_reflns_limit_h_min              -15
_reflns_limit_k_max              8
_reflns_limit_k_min              0
_reflns_limit_l_max              26
_reflns_limit_l_min              0
_reflns_number_gt                1651
_reflns_number_total             1989
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d2nj01655a2.cif
_cod_data_source_block           14sd075a
_cod_depositor_comments
'Adding full bibliography for 7061540--7061548.cif.'
_cod_database_code               7061548
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All N(H,H) groups, All N(H,H,H) groups, All O(H) groups
2.a Riding coordinates:
 N1(H1a,H1b), N2(H2b,H2c,H2d), N3(H3a,H3b), N4(H4a,H4b,H4c)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2a), C3(H3), C4(H4), C5(H5)
2.c Tetrahedral OH refined with riding coordinates:
 O2(H2)
;
_smtbx_masks_special_details
;
A solvent mask was calculated and 126 electrons were 
found in a volume of 450\%A^3^ in 1 void per unit cell. 
This is consistent with the presence of 3[H2O] per Formula Unit 
which account for 120 electrons per unit cell.
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'