Bis(5-hydroxyisophthalato-κ<i>O</i>^1^)bis[4-(pyridine-3-carboxamido-κ<i>N</i>^3^)pyridinium]copper(II) tetrahydrate
O'Donovan, Megan E.; LaDuca, Robert L.; Acta Crystallographica Section E 69 (2013) m663–; doi:10.1107/S1600536813030675

data_2238876
_publ_section_title
;
 Bis(5-hydroxyisophthalato-\k<i>O</i>^1^)bis[4-(pyridine-3-carboxamido-\k<i>N</i>^3^)pyridinium]copper(II)
 tetrahydrate
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m663
_journal_paper_doi               10.1107/S1600536813030675
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '[Cu (C11 H10 N3 O)2 (C8 H4 O5)2], 4H2 O'
_chemical_formula_moiety         'C38 H28 Cu N6 O12, 4(H2 O)'
_chemical_formula_sum            'C38 H36 Cu N6 O16'
_chemical_formula_weight         896.27
_chemical_name_systematic
'Bis(5-hydroxyisophthalato-\k<i>O</i>^1^)bis[4-(pyridine-3-carboxamido-\k<i>N</i>^3^)pyridinium]copper(II) tetrahydrate'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_creation_method
;
Olex2 1.2
(compiled 2013.09.17 svn.r2790 for OlexSys, GUI svn.r4601)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 115.4660(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   16.402(2)
_cell_length_b                   7.7699(10)
_cell_length_c                   16.403(2)
_cell_measurement_reflns_used    9855
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.413
_cell_measurement_theta_min      2.491
_cell_volume                     1887.3(4)
_computing_cell_refinement       'SAINT (Bruker, 2012)'
_computing_data_collection       'APEX2 (Bruker, 2006)'
_computing_data_reduction        'SAINT (Bruker, 2012)'
_computing_molecular_graphics    'CrystalMaker (Palmer, 2007)'
_computing_publication_material  'OLEX2 (Dolomanov <i>et al.</i>, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'OLEX2 (Dolomanov <i>et al.</i>, 2009)'
_diffrn_ambient_temperature      173.15
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0247
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            15084
_diffrn_reflns_theta_full        25.43
_diffrn_reflns_theta_max         25.43
_diffrn_reflns_theta_min         2.49
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.665
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6862
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2012)
;
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.577
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             926
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.202
_exptl_crystal_size_min          0.184
_refine_diff_density_max         0.256
_refine_diff_density_min         -0.416
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     288
_refine_ls_number_reflns         3483
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0315
_refine_ls_R_factor_gt           0.0272
_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^)+(0.0359P)^2^+1.2489P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0728
_refine_ls_wR_factor_ref         0.0759
_reflns_number_gt                3122
_reflns_number_total             3483
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hg5361.cif
_cod_data_source_block           I
_cod_database_code               2238876