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_2020834
_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)-4-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
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_cell_angle_gamma                90
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_cell_length_b                   28.3503(19)
_cell_length_c                   7.0571(4)
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_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      71.74
_cell_measurement_theta_min      3.12
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_computing_cell_refinement
;
SAINT (Bruker, 2003)
;
_computing_data_collection
;
SMART (Bruker, 2003)
;
_computing_data_reduction
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SAINT (Bruker, 2003)
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<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
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<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
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;
SHELXL2016 (Sheldrick, 2015a)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
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_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEXII CCD'
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_diffrn_radiation_monochromator  graphite
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_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0385
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       8
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_diffrn_reflns_theta_full        67.000
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_diffrn_reflns_theta_min         3.117
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_exptl_absorpt_process_details
;
(SADABS; Krause <i>et al.</i>,  2015)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.590
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             624
_exptl_crystal_size_max          0.66
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.16
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_refine_ls_number_reflns         2520
_refine_ls_number_restraints     0
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_refine_ls_R_factor_all          0.0284
_refine_ls_R_factor_gt           0.0279
_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^)+(0.0400P)^2^+0.8185P] where P=(Fo^2^+2Fc^2^)/3'
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_refine_ls_wR_factor_ref         0.0770
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_reflns_threshold_expression     'I > 2\s(I)'
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_cod_original_cell_volume        1287.40(15)
_cod_database_code               2020834
_shelx_estimated_absorpt_t_min   0.083
_shelx_estimated_absorpt_t_max   0.381
_shelx_hkl_checksum              81683
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_cod_database_fobs_code 2020834