<i>trans</i>-Tetracarbonylbis[tris(3-fluorophenyl)phosphane]chromium(0)
Norlidah, M. N.; Yazid, M. Y.; bin Shawkataly, Omar; Rosli, Mohd Mustaqim; Fun, Hoong-Kun; Acta Crystallographica Section E 67 (2011) m1652–m1653; doi:10.1107/S1600536811045284

data_2232796
_publ_section_title
;
 <i>trans</i>-Tetracarbonylbis[tris(3-fluorophenyl)phosphane]chromium(0)
;
_journal_coeditor_code           IS2790
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1652
_journal_page_last               m1653
_journal_paper_doi               10.1107/S1600536811045284
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Cr (C18 H12 F3 P)2 (C O)4]'
_chemical_formula_moiety         'C40 H24 Cr F6 O4 P2'
_chemical_formula_sum            'C40 H24 Cr F6 O4 P2'
_chemical_formula_weight         796.53
_chemical_name_systematic
;
<i>trans</i>-Tetracarbonylbis[tris(3-fluorophenyl)phosphane]chromium(0)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.4480(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.1675(2)
_cell_length_b                   18.5362(3)
_cell_length_c                   15.4084(2)
_cell_measurement_reflns_used    9990
_cell_measurement_temperature    100.0(10)
_cell_measurement_theta_max      33.40
_cell_measurement_theta_min      2.39
_cell_volume                     3475.09(9)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
;
SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2009)
;
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.0(10)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type
;
Bruker SMART APEXII CCD area-detector
;
_diffrn_measurement_method       '\f and \w scans'
_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  0.0538
_diffrn_reflns_av_sigmaI/netI    0.0342
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            104037
_diffrn_reflns_theta_full        33.99
_diffrn_reflns_theta_max         33.99
_diffrn_reflns_theta_min         1.67
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.497
_exptl_absorpt_correction_T_max  0.9120
_exptl_absorpt_correction_T_min  0.8805
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Bruker, 2009)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.522
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1616
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.19
_refine_diff_density_max         1.191
_refine_diff_density_min         -1.408
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.211
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     528
_refine_ls_number_reflns         14097
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.218
_refine_ls_R_factor_all          0.0877
_refine_ls_R_factor_gt           0.0556
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0410P)^2^+2.0091P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1251
_refine_ls_wR_factor_ref         0.1388
_reflns_number_gt                9496
_reflns_number_total             14097
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            is2790.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2232796
_cod_database_fobs_code          2232796