Structure of diaquabis(4-chlorobenzoato)zinc(II)
Potočňák, I.; Dunaj-Jurčo, M.; Černák, J.; Acta Crystallographica Section C 49 (1993) 1496–1498; doi:10.1107/S0108270193001398

data_2001453
_publ_section_title
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 Structure of diaquabis(4-chlorobenzoato)zinc(II)
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_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1496
_journal_page_last               1498
_journal_paper_doi               10.1107/S0108270193001398
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C14 H12 Cl2 O6 Zn'
_chemical_formula_weight         412.5
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 106.29(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   26.119(9)
_cell_length_b                   4.989(2)
_cell_length_c                   11.910(7)
_cell_measurement_reflns_used    15
_cell_measurement_temperature    293
_cell_measurement_theta_max      6.7
_cell_measurement_theta_min      4.6
_cell_volume                     1489.7(12)
_diffrn_measurement_device       'Syntex P2~1~'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.022
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            3675
_diffrn_reflns_theta_max         27.5
_diffrn_standards_decay_%        <6
_diffrn_standards_interval_count 100
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    2.018
_exptl_absorpt_correction_T_max  1.001
_exptl_absorpt_correction_T_min  0.193
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.839
_exptl_crystal_density_meas      1.7920(10)
_exptl_crystal_description       needles
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.18
_refine_diff_density_min         -0.26
_refine_ls_goodness_of_fit_obs   0.363
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_number_parameters     123
_refine_ls_number_reflns         745
_refine_ls_R_factor_obs          0.0400
_refine_ls_shift/esd_max         0.003
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F) + 0.011101F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0409
_reflns_number_observed          745
_reflns_number_total             1730
_reflns_observed_criterion       I~o~>3\s(I~o~)
_cod_data_source_file            ka1020.cif
_cod_data_source_block           ka1020a
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[\s^2^(F) + 0.011101F^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) +
0.011101F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1490(7)
_cod_original_sg_symbol_Hall     '-C 2yc'
_cod_original_sg_symbol_H-M      'C 1 2/c 1'
_cod_original_formula_sum        'C14 H12 Cl2 O6 Zn1'
_cod_database_code               2001453