Tricarbonyl(η^6^-4-fluoroaniline)chromium
Zeller, Matthias; Hunter, Allen D.; Regula, Jody L.; Szalay, Paul S.; Acta Crystallographica Section E 59 (2003) m975–m976; doi:10.1107/S1600536803021469

data_2202814
_publ_section_title
;
 Tricarbonyl(\h^6^-4-fluoroaniline)chromium
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m975
_journal_page_last               m976
_journal_paper_doi               10.1107/S1600536803021469
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          '[Cr (C6 H6 F N) (C O)3]'
_chemical_formula_moiety         'C9 H6 Cr F N O3'
_chemical_formula_sum            'C9 H6 Cr F N O3'
_chemical_formula_weight         247.15
_chemical_name_systematic
;
 (h6-p-fluoroaniline)chromium(tricarbonyl)
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.6648(8)
_cell_length_b                   9.1249(5)
_cell_length_c                   8.2136(5)
_cell_measurement_reflns_used    5835
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.088
_cell_measurement_theta_min      2.232
_cell_volume                     949.20(10)
_computing_cell_refinement       'SAINT-Plus (Bruker, 1997-1999)'
_computing_data_collection       'SMART (Bruker, 1997-2000)'
_computing_data_reduction        SAINT-Plus
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.959
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       \w
_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  0.0191
_diffrn_reflns_av_sigmaI/netI    0.0141
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            7436
_diffrn_reflns_theta_full        28.16
_diffrn_reflns_theta_max         28.16
_diffrn_reflns_theta_min         2.96
_diffrn_standards_decay_%        none
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.203
_exptl_absorpt_correction_T_max  0.87000
_exptl_absorpt_correction_T_min  0.72789
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS in SAINT-Plus; Bruker, 1997)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.729
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             496
_exptl_crystal_size_max          0.663
_exptl_crystal_size_mid          0.265
_exptl_crystal_size_min          0.120
_refine_diff_density_max         0.258
_refine_diff_density_min         -0.317
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     91
_refine_ls_number_reflns         1185
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0273
_refine_ls_R_factor_gt           0.0262
_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^)+(0.046P)^2^+0.2515P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0755
_refine_ls_wR_factor_ref         0.0765
_reflns_number_gt                1122
_reflns_number_total             1185
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ob6297.cif
_cod_data_source_block           I
_cod_database_code               2202814
_cod_database_fobs_code          2202814