Diaquabis(pyridine-2-carboxamide-κ^2^<i>N</i>^1^,<i>O</i>^2^)copper(II) squarate
Uçar, İbrahim; Bulut, Ahmet; Yeşilel, Okan Zafer; Ölmez, Halİs; Büyükgüngör, Orhan; Acta Crystallographica Section E 60 (2004) m1945–m1948; doi:10.1107/S1600536804030090

data_2204645
_publ_section_title
;
 Diaquabis(pyridine-2-carboxamide-\k^2^<i>N</i>^1^,<i>O</i>^2^)copper(II)
 squarate
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1945
_journal_page_last               m1948
_journal_paper_doi               10.1107/S1600536804030090
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          '[Cu (C6 H6 N2 O)2 (H2 O)2] (C4 O4)'
_chemical_formula_moiety         'C12 H16 Cu N4 O4 2+, C4 O4 2-'
_chemical_formula_sum            'C16 H16 Cu N4 O8'
_chemical_formula_weight         455.87
_chemical_name_systematic
;
Diaquabis(pyridine-2-carboxamide-\k^2^N^1^,O^2^)copper(II) squarate
;
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                108.150(9)
_cell_angle_beta                 92.225(10)
_cell_angle_gamma                94.531(10)
_cell_formula_units_Z            1
_cell_length_a                   7.1240(9)
_cell_length_b                   7.7627(9)
_cell_length_c                   8.1191(9)
_cell_measurement_reflns_used    13950
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.72
_cell_measurement_theta_min      2.65
_cell_volume                     424.37(9)
_computing_cell_refinement       X-AREA
_computing_data_collection       'X-AREA (Stoe & Cie, 2002)'
_computing_data_reduction        'X-RED32 (Stoe & Cie, 2002)'
_computing_molecular_graphics    'ORTEPIII (Burnett & Johnson, 1996)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Stoe IPDS-2'
_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  0.0695
_diffrn_reflns_av_sigmaI/netI    0.0392
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            8483
_diffrn_reflns_theta_full        29.56
_diffrn_reflns_theta_max         29.56
_diffrn_reflns_theta_min         2.65
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.346
_exptl_absorpt_correction_T_max  0.8029
_exptl_absorpt_correction_T_min  0.6564
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(X-RED32; Stoe & Cie, 2002)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.784
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             233
_exptl_crystal_size_max          0.420
_exptl_crystal_size_mid          0.273
_exptl_crystal_size_min          0.180
_refine_diff_density_max         0.401
_refine_diff_density_min         -0.343
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     149
_refine_ls_number_reflns         2361
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.104
_refine_ls_R_factor_all          0.0295
_refine_ls_R_factor_gt           0.0249
_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^)+(0.0346P)^2^+0.1621P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0707
_refine_ls_wR_factor_ref         0.0716
_reflns_number_gt                2241
_reflns_number_total             2361
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ci6487.cif
_cod_data_source_block           I
_cod_database_code               2204645
_cod_database_fobs_code          2204645