Dichlorido(3,5-dimethyl-1<i>H</i>-pyrazole-κ<i>N</i>^2^)[hydrotris(3,5-dimethyl-1<i>H</i>-pyrazol-1-yl-κ<i>N</i>^2^)borato]chromium(III) tetrahydrofuran monosolvate
Yuan, Li-Li; Chen, Chen; Acta Crystallographica Section E 67 (2011) m349–; doi:10.1107/S1600536811005344

data_2229327
_publ_section_title
;
 Dichlorido(3,5-dimethyl-1<i>H</i>-pyrazole-\k<i>N</i>^2^)[hydrotris(3,5-dimethyl-1<i>H</i>-pyrazol-1-yl-\k<i>N</i>^2^)borato]chromium(III)
 tetrahydrofuran monosolvate
;
_journal_coeditor_code           BR2160
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m349
_journal_paper_doi               10.1107/S1600536811005344
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Cr (C15 H22 B N6) Cl2 (C5 H8 N2)], C4 H8 O'
_chemical_formula_moiety         'C24 H38 B Cl2 Cr N8 O'
_chemical_formula_sum            'C24 H38 B Cl2 Cr N8 O'
_chemical_formula_weight         588.33
_chemical_name_systematic
;
Dichlorido(3,5-dimethyl-1<i>H</i>-pyrazole-\k<i>N</i>^2^)[hydrotris(3,5-
dimethyl-1<i>H</i>-pyrazol-1-yl-\k<i>N</i>^2^)borato]chromium(III)
tetrahydrofuran monosolvate
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 96.381(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.9417(13)
_cell_length_b                   11.1563(13)
_cell_length_c                   24.036(3)
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.5
_cell_measurement_theta_min      0.998
_cell_volume                     2915.9(6)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXS97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.1076
_diffrn_reflns_av_sigmaI/netI    0.0635
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            24008
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.71
_exptl_absorpt_coefficient_mu    0.608
_exptl_absorpt_correction_T_max  0.886
_exptl_absorpt_correction_T_min  0.886
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.340
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1236
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.637
_refine_diff_density_min         -0.358
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.325
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     351
_refine_ls_number_reflns         5422
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.325
_refine_ls_R_factor_all          0.0956
_refine_ls_R_factor_gt           0.0876
_refine_ls_shift/su_max          0.061
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0478P)^2^+5.8124P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1850
_refine_ls_wR_factor_ref         0.1891
_reflns_number_gt                4930
_reflns_number_total             5422
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            br2160.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2229327
_cod_database_fobs_code          2229327