Structure of the copper(II) complex isonicotinic acid
Okabe, N.; Nakamura, T.; Fukuda, H.; Acta Crystallographica Section C 49 (1993) 1761–1762; doi:10.1107/S010827019300318X

data_2001297
_publ_section_title
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 Structure of the copper(II) complex isonicotinic acid
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_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1761
_journal_page_last               1762
_journal_paper_doi               10.1107/S010827019300318X
_journal_volume                  49
_journal_year                    1993
_chemical_formula_moiety         'C12 H8 Cu N2 O4, 4(H2 O)'
_chemical_formula_sum            'C12 H16 Cu N2 O8'
_chemical_formula_weight         379.81
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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                105.240(10)
_cell_angle_beta                 108.200(10)
_cell_angle_gamma                99.450(10)
_cell_formula_units_Z            1
_cell_length_a                   6.8950(10)
_cell_length_b                   9.1810(10)
_cell_length_c                   6.3377(8)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296
_cell_measurement_theta_max      48.3
_cell_measurement_theta_min      43.5
_cell_volume                     354.20(9)
_diffrn_measurement_device       'Rigaku AFC5R'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.013
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            1756
_diffrn_reflns_theta_max         55.0
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.588
_exptl_absorpt_correction_T_max  1.29
_exptl_absorpt_correction_T_min  0.79
_exptl_absorpt_correction_type   'DIFABS (Walker & Stewart, 1983)'
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    1.781
_exptl_crystal_density_meas      1.7800(10)
_exptl_crystal_description       Plate
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.60
_refine_diff_density_min         -0.69
_refine_ls_goodness_of_fit_obs   1.68
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     138
_refine_ls_number_reflns         1487
_refine_ls_R_factor_obs          0.033
_refine_ls_shift/esd_max         0.05
_refine_ls_structure_factor_coef F^2^
_refine_ls_weighting_details     'w = 4F~o~^2^/\s^2^(F~o~^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.041
_reflns_number_observed          1487
_reflns_number_total             1621
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            oh1018.cif
_cod_data_source_block           oh1018_structure_1_of_1
_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        354.20(10)
_cod_database_code               2001297