A sulfur mimic of 1,1-bis(diphenylphosphino)methane: a new ligand opens up
Peter E. Sues; Alan J. Lough; Robert H. Morris; Chem.Commun. 50 (2014) 4707–; doi:10.1039/C3CC49456J

data_7112585
_publ_section_title
;
 A sulfur mimic of 1,1-bis(diphenylphosphino)methane: a new ligand opens
 up
;
_journal_name_full               Chem.Commun.
_journal_page_first              4707
_journal_paper_doi               10.1039/C3CC49456J
_journal_volume                  50
_journal_year                    2014
_chemical_formula_moiety         'C24 H20 P2 S'
_chemical_formula_sum            'C24 H20 P2 S'
_chemical_formula_weight         402.40
_chemical_name_systematic
;
 ?
;
_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-2013
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_cell_angle_beta                 91.450(3)
_cell_angle_gamma                90
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_cell_length_a                   9.2900(12)
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_cell_length_c                   16.021(2)
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_cell_measurement_temperature    147(2)
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      2.56
_cell_volume                     2026.6(4)
_computing_cell_refinement       APEX2
_computing_data_collection       'APEX2 (Bruker, 2007)'
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_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
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_diffrn_ambient_temperature      147(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker Kappa APEX-DUO CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0315
_diffrn_reflns_av_unetI/netI     0.0155
_diffrn_reflns_Laue_measured_fraction_full 1.000
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_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            36723
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.518
_diffrn_reflns_theta_min         1.963
_diffrn_source
'sealed tube with Bruker Triumph monochromator'
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_exptl_absorpt_correction_T_min  0.6705
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_refine_diff_density_rms         0.045
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         4646
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0313
_refine_ls_R_factor_gt           0.0287
_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^)+(0.0380P)^2^+1.0015P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
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_reflns_number_total             4646
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_file            c3cc49456j2.cif
_cod_data_source_block           1
_cod_original_cell_volume        2026.7(4)
_cod_database_code               7112585
_shelx_estimated_absorpt_t_min   0.909
_shelx_estimated_absorpt_t_max   0.938
_shelxl_version_number           2013-2