Crystal structure of hexakis(<i>N</i>,<i>N</i>-dimethylformamide-κ<i>O</i>)iron(III) μ-chlorido-bis(trichloridocadmium)
Vassilyeva, Olga Yu.; Kokozay, Vladimir N.; Petrusenko, Svitlana; Sobolev, Alexandre N.; Acta Crystallographica Section E 77 (2021) –; doi:10.1107/S2056989021009580

data_2243923
_publ_section_title
;
 Crystal structure of
 hexakis(<i>N</i>,<i>N</i>-dimethylformamide-\k<i>O</i>)iron(III)
 \m-chlorido-bis(trichloridocadmium)
;
_journal_coeditor_code           CQ2046
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2056989021009580
_journal_volume                  77
_journal_year                    2021
_chemical_formula_iupac          '[Fe (C3 H7 N1 O1)6] [Cd2 Cl7]'
_chemical_formula_moiety         'C18 H42 Fe N6 O6 3+, Cd2 Cl7 3-'
_chemical_formula_sum            'C18 H42 Cd2 Cl7 Fe N6 O6'
_chemical_formula_weight         967.37
_chemical_name_systematic
;
Hexakis(<i>N</i>,<i>N</i>-dimethylformamide-\k<i>O</i>)iron(III)
\m-chlorido-bis(trichloridocadmium)
;
_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
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   13.7143(2)
_cell_length_b                   13.7143
_cell_length_c                   16.1312(2)
_cell_measurement_reflns_used    9616
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      67.043
_cell_measurement_theta_min      4.603
_cell_volume                     2627.51(5)
_computing_cell_refinement
;
CrysAlisPro (Rigaku OD, 2015)
;
_computing_data_collection
;
CrysAlisPro (Rigaku OD, 2015)
;
_computing_data_reduction
;
CrysAlisPro (Rigaku OD, 2015)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>,  2020)
;
_computing_publication_material
;
<i>SHELXL2014/7</i> (Sheldrick, 2015b)
;
_computing_structure_refinement
;
<i>SHELXL2014/7</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.4738
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Oxford Diffraction Gemini-R Ultra, Ruby CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'Enhance (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0383
_diffrn_reflns_av_unetI/netI     0.0133
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            16143
_diffrn_reflns_theta_full        67.183
_diffrn_reflns_theta_max         67.183
_diffrn_reflns_theta_min         4.623
_exptl_absorpt_coefficient_mu    18.176
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.75984
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2015)
;
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.834
_exptl_crystal_description       octahedral
_exptl_crystal_F_000             1443
_exptl_crystal_size_max          0.062
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.045
_refine_diff_density_max         0.786
_refine_diff_density_min         -0.331
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     67
_refine_ls_number_reflns         1051
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.0221
_refine_ls_R_factor_gt           0.0196
_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^)+(0.0422P)^2^+4.2200P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0555
_refine_ls_wR_factor_ref         0.0574
_reflns_number_gt                980
_reflns_number_total             1051
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cq2046sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               2243923
_shelx_estimated_absorpt_t_min   0.399
_shelx_estimated_absorpt_t_max   0.495
_shelx_hkl_checksum              50991
_shelx_res_checksum              40024
_cod_database_fobs_code 2243923