Photo- and Thermal Isomerization of (TP)Fe(CO)Cl2 [TP = Bis(2-diphenylphosphinophenyl)phenylphosphine]
Li, Ping; de Bruin, Bas; Reek, Joost N. H.; Dzik, Wojciech I.; Organometallics 34 (2015) 5009–; doi:10.1021/acs.organomet.5b00644

data_4087850
_publ_section_title
;
 Photo- and Thermal Isomerization of (TP)Fe(CO)Cl2 [TP =
 Bis(2-diphenylphosphinophenyl)phenylphosphine]
;
_journal_issue                   20
_journal_name_full               Organometallics
_journal_page_first              5009
_journal_paper_doi               10.1021/acs.organomet.5b00644
_journal_volume                  34
_journal_year                    2015
_chemical_formula_moiety         'C43 H33 Cl2 Fe O P3, C H2 Cl2'
_chemical_formula_sum            'C44 H35 Cl4 Fe O P3'
_chemical_formula_weight         870.28
_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
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 103.716(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.7927(8)
_cell_length_b                   17.8559(13)
_cell_length_c                   21.3432(15)
_cell_measurement_reflns_used    9840
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30.49
_cell_measurement_theta_min      2.67
_cell_volume                     3995.8(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'PHOTON 50 CMOS detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0704
_diffrn_reflns_av_unetI/netI     0.0531
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            71689
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.611
_diffrn_reflns_theta_min         2.997
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.800
_exptl_absorpt_correction_T_max  0.832
_exptl_absorpt_correction_T_min  0.772
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/5 (Bruker AXS Inc.)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.447
_exptl_crystal_description       block
_exptl_crystal_F_000             1784
_exptl_crystal_size_max          0.341
_exptl_crystal_size_mid          0.285
_exptl_crystal_size_min          0.239
_refine_diff_density_max         0.822
_refine_diff_density_min         -0.854
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     478
_refine_ls_number_reflns         12166
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0795
_refine_ls_R_factor_gt           0.0461
_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^)+(0.0459P)^2^+4.4454P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0982
_refine_ls_wR_factor_ref         0.1119
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8875
_reflns_number_total             12166
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            om5b00644_si_002.cif
_cod_data_source_block           good
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4087850
_shelx_estimated_absorpt_t_min   0.772
_shelx_estimated_absorpt_t_max   0.832
_shelxl_version_number           2013-4
_shelx_res_checksum              86448
_shelx_hkl_checksum              61354