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_7061547
_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_sum            'C168 H438 Cl Co19 N90 O180'
_chemical_formula_weight         7755.18
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_atom_sites_solution_hydrogens   mixed
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_audit_update_record
;
2022-05-20 deposited with the CCDC.	2022-05-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   28.3469(3)
_cell_length_b                   28.3469(3)
_cell_length_c                   34.2636(4)
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_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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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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SHELX-97 (Sheldrick, 2008)
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_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
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_diffrn_ambient_temperature      173(2)
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_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'SuperNova, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_Laue_measured_fraction_full 0.998
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_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
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_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            45956
_diffrn_reflns_point_group_measured_fraction_full 0.998
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_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.498
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_diffrn_source                   'fine-focus sealed tube'
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_exptl_crystal_density_diffrn    1.620
_exptl_crystal_description       prism
_exptl_crystal_F_000             12138
_exptl_crystal_size_max          0.380
_exptl_crystal_size_mid          0.310
_exptl_crystal_size_min          0.240
_exptl_transmission_factor_max   1.00000
_exptl_transmission_factor_min   0.86490
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_refine_diff_density_min         -1.423
_refine_diff_density_rms         0.109
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_refine_ls_number_reflns         45956
_refine_ls_number_restraints     490
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1050P)^2^+15.3567P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1624
_refine_ls_wR_factor_ref         0.1838
_reflns_Friedel_coverage         0.000
_reflns_number_gt                32480
_reflns_number_total             45956
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2nj01655a2.cif
_cod_data_source_block           Comp6n2_5
_cod_depositor_comments
'Adding full bibliography for 7061540--7061548.cif.'
_cod_original_cell_volume        23843.8(6)
_cod_database_code               7061547
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.682
_shelx_estimated_absorpt_t_max   0.780
_exptl_absorpt_special_details
;
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm
;
_shelx_res_checksum              62730