Benzoato[hydrotris(3-phenylpyrazol-1-yl-<i>N</i>^2^)borato]zinc(II)
Kawabata, S.; Nakata, K.; Ichikawa, K.; Acta Crystallographica Section C 51 (1995) 1554–1556; doi:10.1107/S0108270195001302

data_2003775
_publ_section_title
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 Benzoato[hydrotris(3-phenylpyrazol-1-yl-<i>N</i>^2^)borato]zinc(II)
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_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1554
_journal_page_last               1556
_journal_paper_doi               10.1107/S0108270195001302
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         'C34 H27 B1 N6 O2 Zn1'
_chemical_formula_sum            'C34 H27 B N6 O2 Zn'
_chemical_formula_weight         627.82
_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_type_scat_source           IntTabIV
_cell_angle_alpha                104.77(4)
_cell_angle_beta                 111.99(3)
_cell_angle_gamma                73.95(4)
_cell_formula_units_Z            2
_cell_length_a                   12.884(5)
_cell_length_b                   13.675(6)
_cell_length_c                   9.844(6)
_cell_measurement_reflns_used    13
_cell_measurement_temperature    293
_cell_measurement_theta_max      22.9
_cell_measurement_theta_min      22.7
_cell_volume                     1523.1(14)
_diffrn_measurement_device       'Rigaku AFC-7R'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.017
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            4111
_diffrn_reflns_theta_max         55
_diffrn_standards_decay_%        -0.44
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.451
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.81
_exptl_absorpt_correction_type   'empirical (DIFABS; Walker & Stuart, 1983)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.37
_exptl_crystal_description       prismatic
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.35
_refine_diff_density_min         -0.44
_refine_ls_extinction_coef       8.04E6
_refine_ls_extinction_method     'Zachariasen Type 2 Gaussian Isotropic (1967)'
_refine_ls_goodness_of_fit_obs   2.38
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     398
_refine_ls_number_reflns         2338
_refine_ls_R_factor_obs          0.051
_refine_ls_shift/esd_max         0.01
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F) + 0.001225F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.083
_reflns_number_observed          2338
_reflns_number_total             3836
_reflns_observed_criterion       I>5\s(I)
_cod_data_source_file            fg1030.cif
_cod_data_source_block           fg1030a
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(F) + 0.001225F^2^]'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w = 1/[\s^2^(F) +
0.001225F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_original_cell_volume        1523.0(10)
_cod_original_formula_sum        'C34 H27 B1 N6 O2 Zn1'
_cod_database_code               2003775