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_1559330
_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            'C30 H16 Cl4 N8 O12 Re4 S4'
_chemical_formula_weight         1695.35
_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                 99.7910(10)
_cell_angle_gamma                90
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_cell_length_c                   13.8822(6)
_cell_measurement_reflns_used    9976
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      23.92
_cell_measurement_theta_min      2.34
_cell_volume                     4389.6(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
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_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
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_diffrn_reflns_limit_l_max       16
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_diffrn_reflns_point_group_measured_fraction_full 1.000
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_diffrn_reflns_theta_max         25.025
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_exptl_absorpt_coefficient_mu    11.495
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.5850
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.565
_exptl_crystal_description       prism
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_exptl_crystal_size_max          0.080
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_refine_diff_density_rms         0.219
_refine_ls_extinction_method     none
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_refine_ls_R_factor_all          0.0560
_refine_ls_R_factor_gt           0.0343
_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^)+(0.0242P)^2^+26.5713P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0673
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_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_block           Re4s10_F
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_shelx_estimated_absorpt_t_max   0.597
_shelx_res_checksum              3876