Intricacies of ligand coordination in tricarbonylchromium(0) complexes with <i>ortho</i>- and <i>para</i>-fluorobiphenyls
Guzei, Ilia A.; Spencer, Lara C.; Buechel, Sondra C.; Kaufmann, Leah B.; Czerwinski, Curtis J.; Acta Crystallographica Section C 73 (2017) –; doi:10.1107/S2053229617010774

data_2020836
_publ_section_title
;
 Intricacies of ligand coordination in tricarbonylchromium(0) complexes
 with <i>ortho</i>- and <i>para</i>-fluorobiphenyls
;
_journal_coeditor_code           YF3123
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229617010774
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac          'C12 H9 F'
_chemical_formula_moiety         'C12 H9 F'
_chemical_formula_sum            'C12 H9 F'
_chemical_formula_weight         172.19
_chemical_name_systematic
;
2-Fluoro-1,1'-biphenyl
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_Hall           '-P 2n 2ab'
_space_group_name_H-M_alt        'P b c n'
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_atom_sites_solution_hydrogens   geom
_audit_creation_method
;
Olex2 1.2-dev
(compiled 2017.06.07 svn.r3419 for OlexSys, GUI svn.r5353)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.6462(14)
_cell_length_b                   20.739(5)
_cell_length_c                   7.292(2)
_cell_measurement_reflns_used    6339
_cell_measurement_temperature    100
_cell_measurement_theta_max      28.280
_cell_measurement_theta_min      3.416
_cell_volume                     853.9(4)
_computing_cell_refinement
;
SAINT-Plus (Bruker, 2016)
;
_computing_data_collection
;
APEX3 (Bruker, 2016)
;
_computing_data_reduction
;
SAINT-Plus (Bruker, 2016)
;
_computing_molecular_graphics
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
SHELXL2016 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean 7.9
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEXII Quazar'
_diffrn_measurement_method       '0.5\% \w and 0.5\% \f scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0289
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            19177
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         28.282
_diffrn_reflns_theta_min         1.964
_exptl_absorpt_coefficient_mu    0.091
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.7058
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause <i>et al.</i>,  2015)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.339
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             360
_exptl_crystal_size_max          0.389
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.447
_refine_diff_density_min         -0.163
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.112
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     68
_refine_ls_number_reflns         1055
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.182
_refine_ls_R_factor_all          0.0495
_refine_ls_R_factor_gt           0.0450
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0828P)^2^+0.1921P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1387
_refine_ls_wR_factor_ref         0.1434
_reflns_number_gt                899
_reflns_number_total             1055
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            yf3123sup1.cif
_cod_data_source_block           czerwinski12
_cod_database_code               2020836
_cod_database_fobs_code          2020836
_shelx_estimated_absorpt_t_min   0.965
_shelx_estimated_absorpt_t_max   0.997
_shelx_hkl_checksum              52812
_shelx_res_checksum              30088