Rhenium versus cadmium: an alternative structure for a thermally stable cadmium carbonyl compound
Amemiya, Erika; Loo, Aaron; Shlian, Daniel G.; Parkin, Gerard; Chemical Science  (2020) –; doi:10.1039/D0SC04596A

data_1559331
_publ_section_title
;
 Rhenium versus cadmium: an alternative structure for a thermally stable
 cadmium carbonyl compound
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D0SC04596A
_journal_year                    2020
_chemical_formula_sum            'C38 H16 Cd4 Cl8 O12'
_chemical_formula_weight         1397.71
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2020-08-19 deposited with the CCDC.	2020-09-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.7881(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.1224(9)
_cell_length_b                   15.1913(7)
_cell_length_c                   13.8819(6)
_cell_measurement_reflns_used    9996
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      28.74
_cell_measurement_theta_min      2.34
_cell_volume                     4389.5(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0854
_diffrn_reflns_av_unetI/netI     0.0544
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            47546
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.025
_diffrn_reflns_theta_min         1.660
_exptl_absorpt_coefficient_mu    2.459
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.5870
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.115
_exptl_crystal_description       prism
_exptl_crystal_F_000             2672
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.050
_refine_diff_density_max         2.296
_refine_diff_density_min         -2.400
_refine_diff_density_rms         0.311
_refine_ls_extinction_coef       0.0017(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     559
_refine_ls_number_reflns         7752
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0902
_refine_ls_R_factor_gt           0.0678
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1251P)^2^+97.5693P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1947
_refine_ls_wR_factor_ref         0.2167
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5879
_reflns_number_total             7752
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0sc04596a2.cif
_cod_data_source_block           Cd4s10_F
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1559331
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.828
_shelx_estimated_absorpt_t_max   0.887
_shelx_res_checksum              10405