Bis[hydrotris(1-pyrazolyl-<i>N</i>^2^)borato]zinc(II)
Nakata, K.; Kawabata, S.; Ichikawa, K.; Acta Crystallographica Section C 51 (1995) 1092–1094; doi:10.1107/S0108270194013880

data_2003577
_publ_section_title
;
 Bis[hydrotris(1-pyrazolyl-<i>N</i>^2^)borato]zinc(II)
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1092
_journal_page_last               1094
_journal_paper_doi               10.1107/S0108270194013880
_journal_volume                  51
_journal_year                    1995
_chemical_compound_source        CH~3~CH/H~2~O
_chemical_formula_sum            'C18 H20 B2 N12 Zn'
_chemical_formula_weight         491.45
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 97.23(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.342(1)
_cell_length_b                   17.709(2)
_cell_length_c                   9.723(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      12.5
_cell_volume                     2279.0(6)
_diffrn_measurement_device       'Rigaku AFC-5R'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0175
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            7347
_diffrn_reflns_theta_max         30
_diffrn_standards_decay_%        <1
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.134
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.43
_exptl_crystal_density_meas      1.43
_exptl_crystal_density_method    'flotation in aqueous ZnCl~2~'
_exptl_crystal_description       'Hexagonal prism'
_exptl_crystal_size_max          0.7
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_refine_diff_density_max         1.28
_refine_diff_density_min         -0.56
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.79
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     379
_refine_ls_number_reflns         4887
_refine_ls_R_factor_obs          0.0467
_refine_ls_shift/esd_max         0.44
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w =  1/[\s^2^(|F~o~|) + (0.015|F~o~|)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0476
_reflns_number_observed          4887
_reflns_number_total             5287
_reflns_observed_criterion       |F|>3\s|F|
_cod_data_source_file            kh1006.cif
_cod_data_source_block           kh1006a
_cod_depositor_comments
;
 Adding the _atom_site_type_symbol data item.

 Antanas Vaitkus,
 2017-01-16

The following automatic conversions were performed:

'_cell_measurement_temperature' value 'room' was changed to '295(2)'
- the room/ambient temperature average [293;298] in Kelvins(K) was
taken.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_cell_measurement_temperature' value 'room' was changed to '295(2)'
- the room/ambient temperature average [293;298] in Kelvins(K) was
taken.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(|F~o~|) +
(0.015|F~o~|)^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~o~|) + (0.015|F~o~|)^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2278.9(5)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C18 H20 B2 N12 Zn1'
_cod_database_code               2003577