Bis(4-carboxamidopyridinium) diaquadioxalatocuprate(II)
Chuan-Bi Li; Ying-Chun Gao; Acta Crystallographica Section E 63 (2007) m1337–m1338; doi:10.1107/S1600536807017308

data_2213345
_publ_section_title
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 Bis(4-carboxamidopyridinium) diaquadioxalatocuprate(II)
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_journal_coeditor_code           HB2355
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1337
_journal_page_last               m1338
_journal_paper_doi               10.1107/S1600536807017308
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '(C6 H7 N2 O)2 [Cu (C2 O4)2 (H2 O)2]'
_chemical_formula_moiety         '2(C6 H7 N2 O +), C4 H4 Cu O10 2-'
_chemical_formula_sum            'C16 H18 Cu N4 O12'
_chemical_formula_weight         521.89
_chemical_name_systematic
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Bis(4-carboxamidopyridinium) diaquadioxalatocopper(II)
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_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                76.127(2)
_cell_angle_beta                 75.198(2)
_cell_angle_gamma                79.483(3)
_cell_formula_units_Z            1
_cell_length_a                   6.788(2)
_cell_length_b                   6.957(2)
_cell_length_c                   10.849(3)
_cell_measurement_reflns_used    1237
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.3
_cell_measurement_theta_min      2.1
_cell_volume                     476.9(2)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker SMART CCD APEX II'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0124
_diffrn_reflns_av_sigmaI/netI    0.0156
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            4061
_diffrn_reflns_theta_full        26.09
_diffrn_reflns_theta_max         26.09
_diffrn_reflns_theta_min         3.04
_exptl_absorpt_coefficient_mu    1.225
_exptl_absorpt_correction_T_max  0.750
_exptl_absorpt_correction_T_min  0.635
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2002)'
_exptl_crystal_colour            'aquamarine blue'
_exptl_crystal_density_diffrn    1.817
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             267
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.252
_refine_diff_density_min         -0.464
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     151
_refine_ls_number_reflns         1887
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.0259
_refine_ls_R_factor_gt           0.0250
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0362P)^2^+0.3522P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0667
_refine_ls_wR_factor_ref         0.0673
_reflns_number_gt                1822
_reflns_number_total             1887
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb2355.cif
_cod_data_source_block           I
_cod_depositor_comments
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The following automatic conversions were performed:

'_atom_sites_solution_hydrogens' value 'difmap and geom' was changed
to 'mixed'.

Automatic conversion script
Id: cif_fix_values 6452 2018-10-05 10:23:21Z andrius 
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_cod_database_code               2213345