Coordination complexes of chromium(0) with a series of 1,3-diphenyl-6-arylfulvenes
Peloquin, Andrew J.; Smith, Madelyn B.; O'Connell, Bryce J.; Ghiassi, Kamran B.; Balaich, Gary J.; Iacono, Scott T.; Acta Crystallographica Section E 74 (2018) 1190–1194; doi:10.1107/S2056989018010794

data_2242586
_publ_section_title
;
 Coordination complexes of chromium(0) with a series of
 1,3-diphenyl-6-arylfulvenes
;
_journal_coeditor_code           RZ5242
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1190
_journal_page_last               1194
_journal_paper_doi               10.1107/S2056989018010794
_journal_volume                  74
_journal_year                    2018
_chemical_formula_iupac          '[Cr (C24 H18) (C O)3], 0.5C6 H6'
_chemical_formula_moiety         'C27 H18 Cr O3, 0.5(C6 H6)'
_chemical_formula_sum            'C30 H21 Cr O3'
_chemical_formula_weight         481.47
_chemical_name_common
'tricarbonyl-(1,3,6-triphenylfulvene) chromium (0)'
_chemical_name_systematic
;
Tricarbonyl(1,3,6-triphenylfulvene)chromium(0)
benzene hemisolvate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                90
_cell_angle_beta                 99.335(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.838(5)
_cell_length_b                   7.675(2)
_cell_length_c                   19.485(6)
_cell_measurement_reflns_used    1393
_cell_measurement_temperature    100.(2)
_cell_measurement_theta_max      16.3782
_cell_measurement_theta_min      2.6066
_cell_volume                     2337.2(12)
_computing_cell_refinement
;
SAINT (Bruker, 2017)
;
_computing_data_collection
;
APEX3 (Bruker, 2017)
;
_computing_data_reduction
;
SAINT (Bruker, 2017)
;
_computing_molecular_graphics
;
<i>ORTEP-3</i> for Windows (Farrugia, 2012) and
Mercury (Macrae <i>et al.</i>, 2008)
;
_computing_publication_material
;
<i>publCIF</i> (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL (Sheldrick, 2015<i>b</i>)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015<i>a</i>)
;
_diffrn_ambient_temperature      100.(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       'Omega Scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1517
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            38380
_diffrn_reflns_theta_full        25.44
_diffrn_reflns_theta_max         25.44
_diffrn_reflns_theta_min         2.61
_exptl_absorpt_coefficient_mu    0.520
_exptl_absorpt_correction_T_max  0.89
_exptl_absorpt_correction_T_min  0.77
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2017)
;
_exptl_crystal_colour            'translucent red'
_exptl_crystal_density_diffrn    1.368
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             996
_exptl_crystal_size_max          0.314
_exptl_crystal_size_mid          0.257
_exptl_crystal_size_min          0.226
_refine_diff_density_max         0.560
_refine_diff_density_min         -0.329
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         4302
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.1175
_refine_ls_R_factor_gt           0.0566
_refine_ls_shift/su_max          0.001
_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^+3.0871P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1111
_refine_ls_wR_factor_ref         0.1411
_reflns_number_gt                2584
_reflns_number_total             4302
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            rz5242sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        2337.2(13)
_cod_database_code               2242586
_shelx_hkl_checksum              6277
_shelx_res_checksum              99893
_cod_database_fobs_code 2242586