Carbonyl(η^5^-cyclopentadienyl)(isocyanotriphenylborato-κ<i>C</i>)(triphenylphosphine-κ<i>P</i>)iron(II)
Hiroshi Nakazawa; Masumi Itazaki; Mari Owaribe; Acta Crystallographica Section E 61 (2005) m1166–m1168; doi:10.1107/S1600536805015369

data_2205988
_publ_section_title
Carbonyl(\h^5^-cyclopentadienyl)(isocyanotriphenylborato-\k<i>C</i>)(triphenylphosphine-\k<i>P</i>)iron(II)
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1166
_journal_page_last               m1168
_journal_paper_doi               10.1107/S1600536805015369
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac
'[Fe (C5 H5) (C19 H15 B N) (C18 H15 P) (C O)]'
_chemical_formula_moiety         'C43 H35 B Fe N O P'
_chemical_formula_sum            'C43 H35 B Fe N O P'
_chemical_formula_weight         679.39
_chemical_name_systematic
;
Carbonyl(\h^5^-cyclopentadienyl)(isocyanotriphenylborate-
\kC)(triphenylphosphine-\kP)iron(II)
;
_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'
_cell_angle_alpha                90
_cell_angle_beta                 90.033(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   15.1206(6)
_cell_length_b                   18.5827(8)
_cell_length_c                   24.8900(10)
_cell_measurement_reflns_used    13416
_cell_measurement_temperature    203.2
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      4.0
_cell_volume                     6993.6(5)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku, 2001)'
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 2000)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  TEXSAN
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'DIRDIF94 (Beurskens <i>et al.</i>, 1994)'
_diffrn_detector_area_resol_mean 14.62
_diffrn_measured_fraction_theta_full 0.9793
_diffrn_measured_fraction_theta_max 0.9793
_diffrn_measurement_device_type  'Rigaku/MSC Mercury CCD area-detector'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.051
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            54667
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.511
_exptl_absorpt_correction_T_max  0.975
_exptl_absorpt_correction_T_min  0.755
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Jacobson, 1998)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.290
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2832.00
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.31
_refine_diff_density_min         -0.28
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.161
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     865
_refine_ls_number_reflns         15701
_refine_ls_R_factor_gt           0.0704
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.0137P)^2^+4.3115P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1165
_reflns_number_gt                11415
_reflns_number_total             15701
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            is6076.cif
_cod_data_source_block           I
_cod_original_cell_volume        6993.7(5)
_cod_original_sg_symbol_Hall     '-p 2ybc'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2205988
_cod_database_fobs_code          2205988