Zinc(II) Complex of Urocanic Acid
Okabe, N.; Sasaki, Y.; Acta Crystallographica Section C 51 (1995) 65–67; doi:10.1107/S0108270194005056

data_2010371
_publ_section_title
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 Zinc(II) Complex of Urocanic Acid
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_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              65
_journal_page_last               67
_journal_paper_doi               10.1107/S0108270194005056
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         '[Zn(C6 H5 N2 O2)2 (H2 O)4]'
_chemical_formula_sum            'C12 H18 N4 O8 Zn'
_chemical_formula_weight         411.68
_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_type_scat_source           IntTabIV
_cell_angle_alpha                90.
_cell_angle_beta                 92.38(2)
_cell_angle_gamma                90.
_cell_formula_units_Z            2
_cell_length_a                   8.825(2)
_cell_length_b                   7.203(2)
_cell_length_c                   11.870(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    269
_cell_measurement_theta_max      24.3
_cell_measurement_theta_min      21.2
_cell_volume                     753.9(4)
_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  0.017
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            2001
_diffrn_reflns_theta_max         27.5
_diffrn_standards_decay_%        0.59
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.315
_exptl_absorpt_correction_T_max  1.05
_exptl_absorpt_correction_T_min  0.93
_exptl_absorpt_correction_type   'empirical (Walker & Stuart, 1983)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.813
_exptl_crystal_density_meas      1.810
_exptl_crystal_description       plate
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.30
_refine_diff_density_min         -0.46
_refine_ls_goodness_of_fit_obs   1.72
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     133
_refine_ls_number_reflns         1403
_refine_ls_R_factor_obs          0.032
_refine_ls_shift/esd_max         0.01
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 4F~o~^2^/\s^2^(F~o~^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.042
_reflns_number_observed          1403
_reflns_number_total             1987
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            hr1000.cif
_cod_data_source_block           hr1000a
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '4F~o~^2^/\s^2^(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 =
4F~o~^2^/\s^2^(F~o~^2^)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_original_cell_volume        753.9(3)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2010371