The first X-ray structure of a hexaamminecobalt(III) salt with two different complex chlorocadmium anions: synthesis, characterization and crystal structure of [Co(NH~3~)~6~]~4~[CdCl~6~][CdCl~4~(SCN)(H~2~O)]~2~Cl~2~·2H~2~O
Bala, Ritu; Sharma, Raj Pal; Sharma, Upendra; Ferretti, Valeria; Acta Crystallographica Section C 62 (2006) m628–m631; doi:10.1107/S0108270106044398

data_2015681
_publ_section_title
;
 The first X-ray structure of a hexaamminecobalt(III) salt with two
 different complex chlorocadmium anions: synthesis, characterization
 and crystal structure of
 [Co(NH~3~)~6~]~4~[CdCl~6~][CdCl~4~(SCN)(H~2~O)]~2~Cl~2~&#x00B7;2H~2~O
;
_journal_coeditor_code           FA3042
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m628
_journal_page_last               m631
_journal_paper_doi               10.1107/S0108270106044398
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac
'[Co (N H3)6]4 [Cd Cl6] [Cd Cl4 (S C N) (H2 O)]2 Cl2, 2H2 O'
_chemical_formula_moiety
;
4Co H18 N6 3+, 2C H2 Cd Cl4 N O S 3-, Cd Cl6 4-, 2Cl -, 2H2 O
;
_chemical_formula_sum            'C2 H80 Cd3 Cl16 Co4 N26 O4 S2'
_chemical_formula_weight         1735.18
_chemical_name_systematic
;
tetrakis[hexaamminecobalt(III)] hexachlorodadmate(II)
bis[aquatetrachlorothiocyanatocadmate(II)] dichloride dihydrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_primary     direct
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90.00
_cell_angle_beta                 109.9580(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.85110(10)
_cell_length_b                   28.6847(4)
_cell_length_c                   11.9607(2)
_cell_measurement_reflns_used    17048
_cell_measurement_temperature    295
_cell_measurement_theta_max      28.0
_cell_measurement_theta_min      3.28
_cell_volume                     2854.34(7)
_computing_cell_refinement       'DENZO--SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'KappaCCD Server Software (Nonius, 1997)'
_computing_data_reduction        'DENZO--SMN (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'ORTEPIII (Burnett & Johnson, 1996)'
_computing_publication_material
;
SHELXL97, PARST (Nardelli, 1995) and  WINGX (Farrugia, 1999)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>,  1999)'
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\f scans and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0470
_diffrn_reflns_av_sigmaI/netI    0.0476
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            17048
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         3.28
_exptl_absorpt_coefficient_mu    3.097
_exptl_absorpt_correction_T_max  0.703
_exptl_absorpt_correction_T_min  0.486
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
(SORTAV; Blessing, 1995)
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.021
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1724
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.451
_refine_diff_density_min         -0.644
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     273
_refine_ls_number_reflns         6689
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0501
_refine_ls_R_factor_gt           0.0380
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0250P)^2^+5.6025P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0785
_refine_ls_wR_factor_ref         0.0825
_reflns_number_gt                5417
_reflns_number_total             6689
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            fa3042.cif
_cod_data_source_block           I
_cod_depositor_comments
;
 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2017-03-27
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2015681
_cod_database_fobs_code          2015681