Acetato[hydridotris(5-methyl-3-phenylpyrazol-1-yl-κ<i>N</i>^2^)borato]copper(II)
He, Hong-Shan; Acta Crystallographica Section E 62 (2006) m2016–m2017; doi:10.1107/S1600536806029187

data_2210093
_publ_section_title
Acetato[hydridotris(5-methyl-3-phenylpyrazol-1-yl-\k<i>N</i>^2^)borato]copper(II)
_journal_coeditor_code           BI2040
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2016
_journal_page_last               m2017
_journal_paper_doi               10.1107/S1600536806029187
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Cu (C30 H28 B N6) (C2 H3 O2)]'
_chemical_formula_moiety         'C32 H31 B Cu N6 O2'
_chemical_formula_sum            'C32 H31 B Cu N6 O2'
_chemical_formula_weight         605.98
_chemical_name_systematic
;
Acetato[hydridotris(5-methyl-3-phenylpyrazoly)borato]copper(II)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                112.97(9)
_cell_angle_beta                 97.09(7)
_cell_angle_gamma                92.12(10)
_cell_formula_units_Z            2
_cell_length_a                   11.301(18)
_cell_length_b                   12.035(8)
_cell_length_c                   12.066(15)
_cell_measurement_reflns_used    10202
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.65
_cell_measurement_theta_min      1.82
_cell_volume                     1493(3)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1998)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker 1000 CCD'
_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  0.0391
_diffrn_reflns_av_sigmaI/netI    0.0484
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            20842
_diffrn_reflns_theta_full        26.30
_diffrn_reflns_theta_max         26.30
_diffrn_reflns_theta_min         1.82
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.771
_exptl_absorpt_correction_T_max  0.927
_exptl_absorpt_correction_T_min  0.924
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1997)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.348
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             630
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.737
_refine_diff_density_min         -0.286
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     387
_refine_ls_number_reflns         5986
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.0860
_refine_ls_R_factor_gt           0.0442
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0534P)^2^+0.9974P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1043
_refine_ls_wR_factor_ref         0.1253
_reflns_number_gt                3916
_reflns_number_total             5986
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bi2040.cif
_cod_data_source_block           I
_cod_database_code               2210093
_cod_database_fobs_code          2210093