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_2020833
_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          '[Cr (C12 H9 F) (C O)3]'
_chemical_formula_moiety         'C15 H9 Cr F O3'
_chemical_formula_sum            'C15 H9 Cr F O3'
_chemical_formula_weight         308.22
_chemical_name_systematic
;
Tricarbonyl[(1',2',3',4',5',6'-\h)-2-fluoro-1,1'-biphenyl]chromium(0)
;
_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'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method
;
Olex2 1.2-dev
(compiled 2017.05.11 svn.r3410 for OlexSys, GUI svn.r5338)
;
_cell_angle_alpha                90
_cell_angle_beta                 113.7380(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.0166(3)
_cell_length_b                   27.4725(11)
_cell_length_c                   7.1101(3)
_cell_measurement_reflns_used    13200
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.364
_cell_measurement_theta_min      2.966
_cell_volume                     1254.61(9)
_computing_cell_refinement
;
SAINT (Bruker, 2003)
;
_computing_data_collection
;
SMART (Bruker, 2003)
;
_computing_data_reduction
;
SAINT (Bruker, 2003)
;
_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
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      100.15
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SAINT CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0210
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            20790
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         26.380
_diffrn_reflns_theta_min         2.966
_exptl_absorpt_coefficient_mu    0.927
_exptl_absorpt_correction_T_max  0.8812
_exptl_absorpt_correction_T_min  0.7081
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause <i>et al.</i>,  2015)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.632
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             624
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.386
_refine_diff_density_min         -0.201
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         2571
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0258
_refine_ls_R_factor_gt           0.0240
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0365P)^2^+0.6955P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0666
_refine_ls_wR_factor_ref         0.0682
_reflns_number_gt                2421
_reflns_number_total             2571
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            yf3123sup1.cif
_cod_data_source_block           cze005
_cod_database_code               2020833
_shelx_estimated_absorpt_t_min   0.708
_shelx_estimated_absorpt_t_max   0.881
_shelx_hkl_checksum              41823
_shelx_res_checksum              63905
_cod_database_fobs_code 2020833