<!?tlsb=-0.06pt>Bromido(η^5^-carboxycyclopentadienyl)dinitrosylchromium(0) and (η^5^-benzoylcyclopentadienyl)bromidodinitrosylchromium(0)
Wang, Yu-Pin; Leu, Hsien-Li; Lin, Tso-Shen; Wang, Yu; Lee, Gene-Hsiang; Acta Crystallographica Section C 65 (2009) m131–m134; doi:10.1107/S0108270109001851

data_2017024
_publ_section_title
;
 <!?tlsb=-0.06pt>Bromido(\h^5^-carboxycyclopentadienyl)dinitrosylchromium(0)
 and (\h^5^-benzoylcyclopentadienyl)bromidodinitrosylchromium(0)
;
_journal_coeditor_code           TR3052
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m131
_journal_page_last               m134
_journal_paper_doi               10.1107/S0108270109001851
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Cr Br (C12 H9 O) (N O)2]'
_chemical_formula_moiety         'C12 H9 Br Cr N2 O3'
_chemical_formula_sum            'C12 H9 Br Cr N2 O3'
_chemical_formula_weight         361.12
_chemical_name_systematic
;
(\h^5^-benzoylcyclopentadienyl)bromidodinitrosylchromium(0)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 95.731(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.1936(13)
_cell_length_b                   6.5027(9)
_cell_length_c                   16.305(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15.20
_cell_measurement_theta_min      8.92
_cell_volume                     1286.4(3)
_computing_cell_refinement       'CAD-4 (Enraf--Nonius, 1994)'
_computing_data_collection       'CAD-4 (Enraf--Nonius, 1994)'
_computing_data_reduction        'NRCVAX DATRD2 (Gabe <i>et al.</i>,  1989)'
_computing_molecular_graphics    'SHELXTL (Version 6.10; Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Version 6.10; Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4'
_diffrn_measurement_method       '\w--2\q scans'
_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  0.0396
_diffrn_reflns_av_sigmaI/netI    0.0363
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3233
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.68
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.999
_exptl_absorpt_correction_T_max  0.3333
_exptl_absorpt_correction_T_min  0.2204
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   'North <i>et al.</i>,  1968'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.865
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             712
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.404
_refine_diff_density_min         -0.613
_refine_ls_extinction_coef       0.0043(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     173
_refine_ls_number_reflns         2952
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.0771
_refine_ls_R_factor_gt           0.0374
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0713P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1172
_refine_ls_wR_factor_ref         0.1297
_reflns_number_gt                1881
_reflns_number_total             2952
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            tr3052.cif
_cod_data_source_block           II
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2017024
_cod_database_fobs_code          2017024