<i>catena</i>-Poly[[[diaquabis(pyridine-4-carboxamide-κ<i>N</i>)copper(II)]-μ~2~-squarato-κ<i>O</i>^1^:<i>O</i>^3^] dihydrate]
Uçar, İbrahim; Bulut, Ahmet; Büyükgüngör, Orhan; Acta Crystallographica Section C 61 (2005) m218–m220; doi:10.1107/S0108270105008164

data_2014899
_publ_section_title
;<i>catena</i>-Poly[[[diaquabis(pyridine-4-carboxamide-\k<i>N</i>)copper(II)]-\m~2~-squarato-\k<i>O</i>^1^:<i>O</i>^3^]
 dihydrate]
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m218
_journal_page_last               m220
_journal_paper_doi               10.1107/S0108270105008164
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Cu (C4 O4) (C6 H6 N2 O)2 (H2 O)2], 2H2 O'
_chemical_formula_moiety         'C16 H16 Cu N4 O8, 2(H2 O)'
_chemical_formula_sum            'C16 H20 Cu N4 O10'
_chemical_formula_weight         491.91
_chemical_name_systematic
;catena-Poly[[[diaquabis(pyridine-4-carboxamide-\kN)copper(II)]-\m~2~-squarato-
\kO^1^:O^3^]
 dihydrate]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 116.535(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.3221(9)
_cell_length_b                   7.7824(4)
_cell_length_c                   12.6314(11)
_cell_measurement_reflns_used    5487
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      27.91
_cell_measurement_theta_min      1.80
_cell_volume                     995.75(14)
_computing_cell_refinement       X-AREA
_computing_data_collection       'X-AREA (Stoe & Cie, 2002)'
_computing_data_reduction        'X-RED32 (Stoe & Cie, 2002)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'WinGX  (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      297(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-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  0.0579
_diffrn_reflns_av_sigmaI/netI    0.0482
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            11948
_diffrn_reflns_theta_full        27.84
_diffrn_reflns_theta_max         27.84
_diffrn_reflns_theta_min         2.01
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.161
_exptl_absorpt_correction_T_max  0.8432
_exptl_absorpt_correction_T_min  0.7681
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(X-RED32; Stoe & Cie, 2002)'
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.641
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             506
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.436
_refine_diff_density_min         -0.468
_refine_ls_extinction_coef       0.089(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   0.890
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     167
_refine_ls_number_reflns         2363
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.890
_refine_ls_R_factor_all          0.0428
_refine_ls_R_factor_gt           0.0273
_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^)+(0.0355P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0590
_refine_ls_wR_factor_ref         0.0611
_reflns_number_gt                1755
_reflns_number_total             2363
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sk1824.cif
_cod_data_source_block           I
_cod_original_cell_volume        995.75(13)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2014899
_cod_database_fobs_code          2014899