A chromium tricarbonyl complex featuring the 4,6-bis(diphenylphosphinomethyl)dibenzothiophene (PSPPh) ligand
Mastalir, Matthias; Schweinzer, Clara; Weil, Matthias; Pittenauer, Ernst; Allmaier, Günter; Kirchner, Karl; Monatshefte für Chemie 147 (2016) 1183–1187; doi:10.1007/s00706-016-1707-9

data_1548481
_publ_section_title
;
 A chromium tricarbonyl complex featuring the
 4,6-bis(diphenylphosphinomethyl)dibenzothiophene (PSPPh) ligand
;
_journal_coden_ASTM              MOCMB7
_journal_issue                   7
_journal_name_full               'Monatshefte f\"ur Chemie'
_journal_page_first              1183
_journal_page_last               1187
_journal_paper_doi               10.1007/s00706-016-1707-9
_journal_volume                  147
_journal_year                    2016
_chemical_formula_sum            'C42 H31.5 Cr N O3 P2 S'
_chemical_formula_weight         744.18
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 94.059(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.3922(7)
_cell_length_b                   16.9725(11)
_cell_length_c                   17.7886(11)
_cell_measurement_temperature    100(2)
_cell_volume                     3430.9(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.946
_diffrn_measured_fraction_theta_max 0.946
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0616
_diffrn_reflns_av_sigmaI/netI    0.0388
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            96817
_diffrn_reflns_theta_full        33.90
_diffrn_reflns_theta_max         33.90
_diffrn_reflns_theta_min         2.06
_exptl_absorpt_coefficient_mu    0.531
_exptl_crystal_density_diffrn    1.441
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1538
_refine_diff_density_max         0.592
_refine_diff_density_min         -0.408
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     460
_refine_ls_number_reflns         13131
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0559
_refine_ls_R_factor_gt           0.0368
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0361P)^2^+2.3775P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0856
_refine_ls_wR_factor_ref         0.0955
_reflns_number_gt                10402
_reflns_number_total             13131
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            Monatsh-Chem-2016-147-1183.cif
_cod_data_source_block           1
_cod_original_formula_sum        'C42 H31.50 Cr N O3 P2 S'
_cod_database_code               1548481