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_7061540
_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         '2(C12 H8 N2), Co H18 N6, 3(Cl), 3(H2 O)'
_chemical_formula_sum            'C24 H40 Cl3 Co N10 O3'
_chemical_formula_weight         681.94
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2022-05-20 deposited with the CCDC.	2022-05-23 downloaded from the CCDC.
;
_cell_angle_alpha                77.506(3)
_cell_angle_beta                 79.715(3)
_cell_angle_gamma                72.971(3)
_cell_formula_units_Z            2
_cell_length_a                   7.4052(2)
_cell_length_b                   12.3354(4)
_cell_length_c                   18.1291(7)
_cell_measurement_reflns_used    11982
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.8470
_cell_measurement_theta_min      1.9060
_cell_volume                     1534.11(9)
_computing_cell_refinement
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
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_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_reduction
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
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_computing_publication_material
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SHELX-97 (Sheldrick, 2008)
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_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    SHELXS-97
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 16.0965
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0336
_diffrn_reflns_av_unetI/netI     0.0231
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
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_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            29264
_diffrn_reflns_point_group_measured_fraction_full 0.999
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_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.497
_diffrn_reflns_theta_min         1.753
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.865
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.62806
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_exptl_crystal_colour            yellow
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_exptl_crystal_description       block
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_exptl_crystal_size_max          0.520
_exptl_crystal_size_mid          0.390
_exptl_crystal_size_min          0.170
_refine_diff_density_max         0.286
_refine_diff_density_min         -0.383
_refine_diff_density_rms         0.050
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    mixed
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_refine_ls_number_reflns         5687
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.0332
_refine_ls_R_factor_gt           0.0269
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0477P)^2^+0.2323P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0766
_refine_ls_wR_factor_ref         0.0809
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4863
_reflns_number_total             5687
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2nj01655a2.cif
_cod_data_source_block           14sd070
_cod_depositor_comments
'Adding full bibliography for 7061540--7061548.cif.'
_cod_database_code               7061540
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.662
_shelx_estimated_absorpt_t_max   0.867
_exptl_absorpt_special_details
;   
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm
;
_shelx_res_checksum              38026