Toward a dodecanuclear molecular Re(i) box: structural and spectroscopic properties.
Tzeng, Biing-Chiau; Hsiao, Yu-Jen; Lee, Gene-Hsiang; Wang, Hai-Ying; Leong, Chanel F.; D'Alessandro, Deanna M; Zuo, Jing-Lin; Dalton transactions (Cambridge, England : 2003) 48 (2019) 7946–7952; doi:10.1039/c9dt01115c

data_7701580
_publ_section_title
;
 Toward a dodecanuclear molecular Re(i) box: structural and spectroscopic
 properties.
;
_journal_issue                   22
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7946
_journal_page_last               7952
_journal_paper_doi               10.1039/c9dt01115c
_journal_volume                  48
_journal_year                    2019
_chemical_formula_sum            'C178 H156 N44 O48 Re12 S24'
_chemical_formula_weight         6683.30
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_block_doi                 10.5517/ccdc.csd.cc21rmr6
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-02-26 deposited with the CCDC.	2019-05-09 downloaded from the CCDC.
;
_cell_angle_alpha                114.1808(10)
_cell_angle_beta                 101.7220(11)
_cell_angle_gamma                93.2007(12)
_cell_formula_units_Z            1
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_cell_length_b                   19.3037(8)
_cell_length_c                   22.8014(9)
_cell_measurement_reflns_used    9306
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.34
_cell_volume                     5694.2(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_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      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0220
_diffrn_reflns_av_unetI/netI     0.0305
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
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_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            52052
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
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_diffrn_reflns_theta_min         2.057
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_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6159
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2016)'
_exptl_crystal_colour            dark-brown
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_exptl_crystal_description       block
_exptl_crystal_F_000             3200
_exptl_crystal_size_max          0.119
_exptl_crystal_size_mid          0.111
_exptl_crystal_size_min          0.087
_refine_diff_density_max         2.114
_refine_diff_density_min         -1.337
_refine_diff_density_rms         0.169
_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
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_refine_ls_number_reflns         26124
_refine_ls_number_restraints     46
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.0478
_refine_ls_R_factor_gt           0.0367
_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^)+(0.0354P)^2^+43.0248P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_number_gt                22161
_reflns_number_total             26124
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt01115c2.cif
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_shelx_shelxl_version_number     2014/7
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_shelx_res_checksum              97142