A comparative study of the structure and bonding in heavier pnictinidene complexes [(ArE)M(CO)n] (E = As, Sb and Bi; M = Cr, Mo, W and Fe).
Vránová, Iva; Kremláček, Vít; Erben, Milan; Turek, Jan; Jambor, Roman; Růžička, Aleš; Alonso, Mercedes; Dostál, Libor; Dalton transactions (Cambridge, England : 2003) 46 (2017) 3556–3568; doi:10.1039/c7dt00095b

data_7042133
_publ_section_title
;
 A comparative study of the structure and bonding in heavier pnictinidene
 complexes [(ArE)M(CO)n] (E = As, Sb and Bi; M = Cr, Mo, W and Fe).
;
_journal_issue                   11
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3556
_journal_page_last               3568
_journal_paper_doi               10.1039/c7dt00095b
_journal_volume                  46
_journal_year                    2017
_chemical_formula_moiety         'C21 H23 Bi Cr N2 O5, 0.5(C7 H8)'
_chemical_formula_sum            'C24.5 H27 Bi Cr N2 O5'
_chemical_formula_weight         690.46
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-11-06 deposited with the CCDC.
2017-02-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   19.3042(13)
_cell_length_b                   19.3039(14)
_cell_length_c                   13.576(3)
_cell_measurement_reflns_used    38605
_cell_measurement_temperature    150(1)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1
_cell_volume                     5059.0(12)
_computing_cell_refinement       'COLLECT and DENZO'
_computing_data_collection
'COLLECT (Hooft, 1998) and DENZO (Otwinowski & Minor, 1997)'
_computing_data_reduction        'COLLECT and DENZO'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      150(1)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'Bruker Nonius KappaCCD area detector'
_diffrn_measurement_method       '\f and \w scans to fill the Ewald sphere'
_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  0.0632
_diffrn_reflns_av_unetI/netI     0.0469
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            38570
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.949
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_min         1.834
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    7.413
_exptl_absorpt_correction_T_max  0.493
_exptl_absorpt_correction_T_min  0.085
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;
Gaussian integration (Coppens, 1970)
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.813
_exptl_crystal_description       plate
_exptl_crystal_F_000             2680
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.49
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.833
_refine_diff_density_min         -1.623
_refine_diff_density_rms         0.189
_refine_ls_abs_structure_details
;
 Flack x determined using 3645 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.015(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.170
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     604
_refine_ls_number_reflns         11036
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.170
_refine_ls_R_factor_all          0.0575
_refine_ls_R_factor_gt           0.0365
_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^)+35.3879P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0693
_refine_ls_wR_factor_ref         0.0833
_reflns_Friedel_coverage         0.774
_reflns_Friedel_fraction_full    0.973
_reflns_Friedel_fraction_max     0.920
_reflns_number_gt                9184
_reflns_number_total             11036
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt00095b3.cif
_cod_data_source_block           3a
_cod_depositor_comments
;
Adding full bibliography for 7042129--7042138.cif.

2017-10-30
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C49 H54 Bi2 Cr2 N4 O10'
_cod_original_formula_weight         1380.92
_cod_original_formula_moiety         '2(C21 H23 Bi Cr N2 O5), C7 H8'
_cod_original_formula_units_Z            4
_cod_original_cell_volume        5059.1(12)
_cod_database_code               7042133