Conformational chiral polymorphism in cis-bis-triphenylphosphine complexes of transition metals
Tshabang, Never; Makgatle, Gaone P.; Bourne, Susan A.; Kann, Nina; Evans, Jack D.; Coudert, François-Xavier; Öhrström, Lars; CrystEngComm 20 (2018) 5137–; doi:10.1039/C8CE00337H

data_7230851
_publ_section_title
;
 Conformational chiral polymorphism in cis-bis-triphenylphosphine
 complexes of transition metals
;
_journal_issue                   35
_journal_name_full               CrystEngComm
_journal_page_first              5137
_journal_paper_doi               10.1039/C8CE00337H
_journal_volume                  20
_journal_year                    2018
_chemical_formula_moiety         'C40 H30 Mo O4 P2'
_chemical_formula_sum            'C40 H30 Mo O4 P2'
_chemical_formula_weight         732.52
_chemical_name_systematic
tetracarbonyl-bis(triphenylphosphine)-molybdenum
_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'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-08-16 deposited with the CCDC.
2018-06-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 107.8760(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.4289(7)
_cell_length_b                   38.395(3)
_cell_length_c                   9.9447(7)
_cell_measurement_reflns_used    6033
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      51.75
_cell_measurement_theta_min      4.432
_cell_volume                     3426.4(4)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker Kappa Apex II'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0858
_diffrn_reflns_av_unetI/netI     0.0563
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       50
_diffrn_reflns_limit_k_min       -50
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            57328
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.953
_diffrn_reflns_theta_min         2.122
_exptl_absorpt_coefficient_mu    0.517
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.893
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            plate
_exptl_crystal_density_diffrn    1.420
_exptl_crystal_description       yellow-green
_exptl_crystal_F_000             1496
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.030
_refine_diff_density_max         0.540
_refine_diff_density_min         -0.470
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     424
_refine_ls_number_reflns         8215
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.0627
_refine_ls_R_factor_gt           0.0392
_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^)+(0.0309P)^2^+1.9635P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0771
_refine_ls_wR_factor_ref         0.0857
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6229
_reflns_number_total             8215
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8ce00337h2.cif
_cod_data_source_block           UB3
_cod_depositor_comments          'Adding full bibliography for 7230851.cif.'
_cod_database_code               7230851
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.922
_shelx_estimated_absorpt_t_max   0.985
_shelx_res_checksum              54231