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_7701579
_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            'C107 H56 N18 O18 Re6 S6'
_chemical_formula_weight         3191.25
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_block_doi                 10.5517/ccdc.csd.cc21rmq5
_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                90
_cell_angle_beta                 133.6765(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   35.0760(12)
_cell_length_b                   18.4128(6)
_cell_length_c                   24.6774(15)
_cell_measurement_reflns_used    9757
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      2.49
_cell_volume                     11527.0(9)
_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 0.998
_diffrn_measurement_device_type  'BrukerD8 VENTURE'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0339
_diffrn_reflns_av_unetI/netI     0.0328
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       45
_diffrn_reflns_limit_h_min       -45
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            42647
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.492
_diffrn_reflns_theta_min         2.128
_exptl_absorpt_coefficient_mu    6.454
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6866
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2016)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.839
_exptl_crystal_description       block
_exptl_crystal_F_000             6056
_exptl_crystal_size_max          0.187
_exptl_crystal_size_mid          0.129
_exptl_crystal_size_min          0.119
_refine_diff_density_max         3.233
_refine_diff_density_min         -1.216
_refine_diff_density_rms         0.149
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     717
_refine_ls_number_reflns         13199
_refine_ls_number_restraints     72
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0391
_refine_ls_R_factor_gt           0.0301
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0357P)^2^+73.0707P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0732
_refine_ls_wR_factor_ref         0.0783
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11372
_reflns_number_total             13199
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt01115c2.cif
_cod_data_source_block           ic18871_sq
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7701579
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.378
_shelx_estimated_absorpt_t_max   0.514
_shelx_res_checksum              4877
_shelx_fab_checksum              15014