Structure-property-reactivity studies on dithiaphospholes
Ould, Darren; Tran, Thao Thi-Phuong; Rawson, Jeremy Michael; Melen, Rebecca; Dalton Transactions  (2019) –; doi:10.1039/C9DT03577J

data_7701475
_publ_section_title
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 Structure-property-reactivity studies on dithiaphospholes
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_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/C9DT03577J
_journal_year                    2019
_chemical_formula_moiety         'C7 H6 P S2, Cl4 Ga'
_chemical_formula_sum            'C7 H6 Cl4 Ga P S2'
_chemical_formula_weight         396.73
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     Patterson
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2019-09-03 deposited with the CCDC.	2019-09-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.23(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.0083(16)
_cell_length_b                   9.2891(19)
_cell_length_c                   18.572(4)
_cell_measurement_reflns_used    3320
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      28.439
_cell_measurement_theta_min      2.206
_cell_volume                     1373.4(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT, SADABS and XPREP'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'DIRDIF (PATTSY)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measurement_device_type  'Bruker APEX II with CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.0590
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.957
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -4
_diffrn_reflns_number            3320
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.957
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.439
_diffrn_reflns_theta_min         2.206
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    3.166
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6196
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.919
_exptl_crystal_description       cube
_exptl_crystal_F_000             776
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.300
_refine_diff_density_max         0.766
_refine_diff_density_min         -0.828
_refine_diff_density_rms         0.156
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     138
_refine_ls_number_reflns         3320
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0607
_refine_ls_R_factor_gt           0.0464
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0457P)^2^+3.9377P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1087
_refine_ls_wR_factor_ref         0.1186
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2792
_reflns_number_total             3320
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt03577j2.cif
_cod_data_source_block           hklf5
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7701475
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_min   0.450
_shelx_estimated_absorpt_t_max   0.450
_exptl_absorpt_special_details
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sadabs, Bruker AXS, Madison WI USA
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_shelx_res_checksum              16187