Dirhenium Coordination Complex Endowed with an Intrinsically Chiral Helical-Shaped Diphosphine Oxide.
Procopio, Elsa Quartapelle; Dova, Davide; Cauteruccio, Silvia; Forni, Alessandra; Licandro, Emanuela; Panigati, Monica; ACS omega 3 (2018) 11649–11654; doi:10.1021/acsomega.8b01290

data_4516091
_publ_section_title
;
 Dirhenium Coordination Complex Endowed with an Intrinsically Chiral
 Helical-Shaped Diphosphine Oxide.
;
_journal_issue                   9
_journal_name_full               'ACS omega'
_journal_page_first              11649
_journal_page_last               11654
_journal_paper_doi               10.1021/acsomega.8b01290
_journal_volume                  3
_journal_year                    2018
_chemical_formula_sum            'C64 H40 Cl2 O12 P2 Re2 S4'
_chemical_formula_weight         1634.44
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 103.603(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.755(5)
_cell_length_b                   13.633(4)
_cell_length_c                   24.145(7)
_cell_measurement_temperature    120(2)
_cell_volume                     6320(3)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0951
_diffrn_reflns_av_unetI/netI     0.0540
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            41610
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        19.712
_diffrn_reflns_theta_max         19.712
_diffrn_reflns_theta_min         1.202
_exptl_absorpt_coefficient_mu    4.155
_exptl_crystal_density_diffrn    1.718
_exptl_crystal_F_000             3192
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.050
_refine_diff_density_max         1.606
_refine_diff_density_min         -1.025
_refine_diff_density_rms         0.139
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.155
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     777
_refine_ls_number_reflns         5616
_refine_ls_number_restraints     339
_refine_ls_restrained_S_all      1.143
_refine_ls_R_factor_all          0.0939
_refine_ls_R_factor_gt           0.0564
_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^)+(0.0473P)^2^+101.2402P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1284
_refine_ls_wR_factor_ref         0.1560
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4036
_reflns_number_total             5616
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ao8b01290_si_002.cif
_cod_data_source_block           shelx
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4516091
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.324
_shelx_estimated_absorpt_t_max   0.819
_shelx_res_checksum              56671
_shelx_hkl_checksum              27545