Ethyl[tris(3-<i>tert</i>-butyl-5-methylpyrazol-1-yl)hydridoborato]zinc(II)
Kumar, Mukesh; Papish, Elizabeth T.; Zeller, Matthias; Acta Crystallographica Section C 66 (2010) m197–m200; doi:10.1107/S0108270110024674

data_2017739
_publ_section_title
;
 Ethyl[tris(3-<i>tert</i>-butyl-5-methylpyrazol-1-yl)hydridoborato]zinc(II)
;
_journal_coeditor_code           BM3097
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m197
_journal_page_last               m200
_journal_paper_doi               10.1107/S0108270110024674
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Zn (C2 H5) (C24 H40 B N6)]'
_chemical_formula_moiety         'C26 H45 B N6 Zn'
_chemical_formula_sum            'C26 H45 B N6 Zn'
_chemical_formula_weight         517.86
_chemical_name_systematic
;
Ethyl[tris(3-<i>tert</i>-butyl-5-methylpyrazol-1-yl)hydridoborato]zinc(II)
;
_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                 107.2112(18)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   30.830(4)
_cell_length_b                   9.8047(12)
_cell_length_c                   19.170(2)
_cell_measurement_reflns_used    9681
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.9955
_cell_measurement_theta_min      2.3565
_cell_volume                     5535.2(11)
_computing_cell_refinement       'APEX2 (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'APEX2 (Bruker, 2009)'
_computing_publication_material
;
SHELXTL (Bruker, 2003; Sheldrick, 2008), publCIF (Westrip,
2010)
;
_computing_structure_refinement  'SHELXTL (Bruker, 2003; Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Bruker, 2003; Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker AXS SMART APEX CCD diffractometer'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0374
_diffrn_reflns_av_sigmaI/netI    0.0464
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            36280
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         1.38
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.912
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_correction_T_min  0.6060
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(APEX2;  Bruker, 2009)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.243
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2224
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.06
_refine_diff_density_max         2.156
_refine_diff_density_min         -0.893
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.252
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     639
_refine_ls_number_reflns         13453
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.252
_refine_ls_R_factor_all          0.0850
_refine_ls_R_factor_gt           0.0738
_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\^)+(0.0000P)\^2\^+43.5858P] where P=(Fo\^2\^+2Fc\^2\^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1817
_refine_ls_wR_factor_ref         0.1857
_reflns_number_gt                11426
_reflns_number_total             13453
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bm3097.cif
_cod_data_source_block           Iunt
_cod_original_cell_volume        5535.2(12)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               2017739
_cod_database_fobs_code          2017739