Phosphine oxide-based tricarbonylrhenium(i) complexes from phosphine/phosphine oxide and dihydroxybenzoquinones.
Arumugam, Ramar; Shankar, Bhaskaran; Shanmugam, Ramasamy; Arumuganathan, T.; Sathiyendiran, Malaichamy; Dalton transactions (Cambridge, England : 2003) 47 (2018) 13894–13901; doi:10.1039/c8dt02985g

data_7047585
_publ_section_title
;
 Phosphine oxide-based tricarbonylrhenium(i) complexes from
 phosphine/phosphine oxide and dihydroxybenzoquinones.
;
_journal_issue                   39
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13894
_journal_page_last               13901
_journal_paper_doi               10.1039/c8dt02985g
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety         'C48 H30 Cl2 O12 P2 Re2'
_chemical_formula_sum            'C48 H30 Cl2 O12 P2 Re2'
_chemical_formula_weight         1303.96
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-I 2ya'
_space_group_name_H-M_alt        'I 1 2/a 1'
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_space_group_name_H-M   'I 1 2/a 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2018-08-26 deposited with the CCDC.
2018-09-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 111.474(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   25.917(4)
_cell_length_b                   9.2842(11)
_cell_length_c                   29.980(4)
_cell_measurement_reflns_used    3940
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.3
_cell_measurement_theta_min      3.4
_cell_volume                     6713.0(16)
_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-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0409
_diffrn_reflns_av_unetI/netI     0.0486
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            15131
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.926
_exptl_absorpt_coefficient_mu    3.774
_exptl_absorpt_correction_T_max  0.834
_exptl_absorpt_correction_T_min  0.728
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'Dark red'
_exptl_crystal_density_diffrn    1.290
_exptl_crystal_description       Needle
_exptl_crystal_F_000             2512
_exptl_crystal_size_max          0.090
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.834
_refine_diff_density_min         -1.402
_refine_diff_density_rms         0.130
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         5822
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.104
_refine_ls_R_factor_all          0.0556
_refine_ls_R_factor_gt           0.0516
_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^)+(0.0370P)^2^+82.8307P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1145
_refine_ls_wR_factor_ref         0.1168
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5374
_reflns_number_total             5822
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt02985g2.cif
_cod_data_source_block           Complex_6
_cod_depositor_comments
'Adding full bibliography for 7047584--7047588.cif.'
_cod_database_code               7047585
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.728
_shelx_estimated_absorpt_t_max   0.834
_shelx_res_checksum              59591
_shelx_fab_checksum              60307