A new polymorph of <i>trans</i>-carbonylchlorobis[tris(4-fluorophenyl)phosphine]rhodium(I)
Meijboom, Reinout; Muller, Alfred; Roodt, Andreas; Acta Crystallographica Section E 62 (2006) m1309–m1311; doi:10.1107/S1600536806015637

data_2209263
_publ_section_title
;
 A new polymorph of
 <i>trans</i>-carbonylchlorobis[tris(4-fluorophenyl)phosphine]rhodium(I)
;
_journal_coeditor_code           MY3004
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1309
_journal_page_last               m1311
_journal_paper_doi               10.1107/S1600536806015637
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Rh Cl (C18 H12 F3 P1) (C1 O1)]'
_chemical_formula_moiety         'C37 H24 Cl F6 O P2 Rh'
_chemical_formula_sum            'C37 H24 Cl F6 O P2 Rh'
_chemical_formula_weight         798.86
_chemical_name_systematic
;
trans-carbonylchlorobis[tris(4-fluorophenyl)phosphine]rhodium(I)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                83.685(2)
_cell_angle_beta                 84.150(2)
_cell_angle_gamma                73.725(2)
_cell_formula_units_Z            4
_cell_length_a                   11.0530(4)
_cell_length_b                   12.0560(4)
_cell_length_c                   26.5140(9)
_cell_measurement_reflns_used    7376
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.3
_cell_measurement_theta_min      2.9
_cell_volume                     3361.6(2)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT-Plus and XPREP (Bruker 2004)'
_computing_molecular_graphics    'DIAMOND (Brandenburg & Putz, 2005)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>,  1999)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker X8 APEXII 4K KappaCCD area-detector'
_diffrn_measurement_method       '\w and \f'
_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  0.0305
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            59610
_diffrn_reflns_theta_full        28.34
_diffrn_reflns_theta_max         28.34
_diffrn_reflns_theta_min         0.77
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.746
_exptl_absorpt_correction_T_max  0.9566
_exptl_absorpt_correction_T_min  0.8072
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1998)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.578
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cuboid
_exptl_crystal_F_000             1600
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.523
_refine_diff_density_min         -0.354
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     865
_refine_ls_number_reflns         16749
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_gt           0.0269
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0273P)^2^+2.075P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0668
_reflns_number_gt                14119
_reflns_number_total             16749
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            my3004.cif
_cod_data_source_block           I
_cod_database_code               2209263
_cod_database_fobs_code          2209263