<i>catena</i>-Poly[[aquabis[<i>N</i>-(pyridin-3-yl)isonicotinamide-κ<i>N</i>^1^]copper(II)]-μ-fumarato-κ^2^<i>O</i>^1^:<i>O</i>^4^]
Qiblawi, Sultan H.; LaDuca, Robert L.; Acta Crystallographica Section E 68 (2012) m1514–; doi:10.1107/S1600536812047101

data_2236959
_publ_section_title
;
 <i>catena</i>-Poly[[aquabis[<i>N</i>-(pyridin-3-yl)isonicotinamide-\k<i>N</i>^1^]copper(II)]-\m-fumarato-\k^2^<i>O</i>^1^:<i>O</i>^4^]
;
_journal_coeditor_code           LH5556
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1514
_journal_paper_doi               10.1107/S1600536812047101
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Cu (C4 H2 O4) (C11 H9 N3 O)2 (H2 O)]'
_chemical_formula_moiety         'C26 H22 Cu N6 O7'
_chemical_formula_sum            'C26 H22 Cu N6 O7'
_chemical_formula_weight         594.04
_chemical_name_systematic
;
<i>catena</i>-Poly[[aquabis[<i>N</i>-(pyridin-3-yl)isonicotinamide-
\k<i>N</i>^1^]copper(II)]-\m-fumarato-\k^2^<i>O</i>^1^:<i>O</i>^4^]
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 118.686(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   29.854(4)
_cell_length_b                   5.3535(7)
_cell_length_c                   17.353(2)
_cell_measurement_reflns_used    3329
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.34
_cell_measurement_theta_min      2.68
_cell_volume                     2433.0(5)
_computing_cell_refinement       'SAINT  (Bruker, 2006)'
_computing_data_collection       'APEX2 (Bruker, 2006)'
_computing_data_reduction        'SAINT  (Bruker, 2006)'
_computing_molecular_graphics
;
<i>Crystal Maker</i> (Palmer, 2007)
;
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       \w-\f
_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  0.0533
_diffrn_reflns_av_sigmaI/netI    0.0461
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            9406
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         2.36
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.960
_exptl_absorpt_correction_T_max  0.9186
_exptl_absorpt_correction_T_min  0.7940
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.622
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1220
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.342
_refine_diff_density_min         -0.363
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     188
_refine_ls_number_reflns         2240
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0515
_refine_ls_R_factor_gt           0.0362
_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^)+(0.0303P)^2^+4.2344P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0762
_refine_ls_wR_factor_ref         0.0830
_reflns_number_gt                1758
_reflns_number_total             2240
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            lh5556.cif
_cod_data_source_block           I
_cod_original_cell_volume        2433.0(6)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2236959
_cod_database_fobs_code          2236959