#------------------------------------------------------------------------------
#$Date: 2025-08-19 00:52:38 +0200 (Tue 19 de Aug de 2025) $
#$Revision: 301791 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/12/2001297.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2001297
loop_
_publ_author_name
'Okabe, N.'
'Nakamura, T.'
'Fukuda, H.'
_publ_section_title
;
 Structure of the copper(II) complex isonicotinic acid
;
_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
;
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 
;
_cod_original_cell_volume        354.20(10)
_cod_database_code               2001297
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Cu(1) .0 .0 .0
O(1) .4383(3) .7143(2) .9298(3)
O(2) .2980(4) .7944(2) .6267(3)
O(3) .2043(3) .0413(2) -.1530(3)
O(4) .7320(4) .0943(3) .7552(4)
N(4) .1253(3) .2183(2) .2323(3)
C(1) .2719(4) .5246(3) .5465(4)
C(2) .1974(4) .4940(3) .3050(4)
C(3) .1277(4) .3412(3) .1545(4)
C(5) .2012(4) .2483(3) .4664(4)
C(6) .2769(4) .3980(3) .6266(4)
C(7) .3431(4) .6915(3) .7157(4)
H(2) .196(5) .571(4) .236(5)
H(3) .074(5) .322(3) -.013(5)
H(5) .201(5) .159(3) .514(5)
H(6) .328(5) .413(3) .784(5)
H(7) .295(6) .108(4) -.091(6)
H(8) .223(6) -.025(4) -.205(7)
H(9) .716(7) .119(5) .662(7)
H(10) .669(8) .133(5) .840(8)
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
O(3) Cu(1) O(3) 180.00 yes
O(3) Cu(1) N(4) 89.87(8) yes
N(4) Cu(1) N(4) 180.00 yes
Cu(1) N(4) C(3) 119.6(2) yes
Cu(1) N(4) C(5) 122.6(2) yes
C(3) N(4) C(5) 117.8(2) yes
C(2) C(1) C(6) 117.8(2) yes
C(2) C(1) C(7) 120.6(2) yes
C(6) C(1) C(7) 121.6(2) yes
C(1) C(2) C(3) 119.6(2) yes
N(4) C(3) C(2) 122.5(2) yes
N(4) C(5) C(6) 122.7(2) yes
C(1) C(6) C(5) 119.5(2) yes
O(1) C(7) O(2) 125.9(2) yes
O(1) C(7) C(1) 117.7(2) yes
O(2) C(7) C(1) 116.4(2) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Cu(1) O(3) 1.985(2) yes
Cu(1) N(4) 2.004(2) yes
O(1) C(7) 1.251(3) yes
O(2) C(7) 1.255(3) yes
N(4) C(3) 1.345(3) yes
N(4) C(5) 1.343(3) yes
C(1) C(2) 1.386(3) yes
C(1) C(6) 1.386(3) yes
C(1) C(7) 1.516(3) yes
C(2) C(3) 1.377(3) yes
C(5) C(6) 1.376(3) yes
O(3) H(7) .72(4) no
O(3) H(8) .67(4) no
O(4) H(9) .67(4) no
O(4) H(10) .84(5) no
C(2) H(2) .92(3) no
C(3) H(3) .96(3) no
C(5) H(5) .94(3) no
C(6) H(6) .91(3) no
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168307558
