<i>catena</i>-Poly[[[aquacopper(II)]-bis[μ-<i>N</i>,<i>N</i>'-bis(pyridin-4-yl)isophthalamide]-[aquacopper(II)]-di-μ-sulfato] dimethylformamide disolvate]
Zhang, Er-Peng; Wang, Li-Ping; Wang, Yu-Fei; Acta Crystallographica Section E 69 (2013) m150–m151; doi:10.1107/S1600536813003413

data_2237559
_publ_section_title
;
 <i>catena</i>-Poly[[[aquacopper(II)]-bis[\m-<i>N</i>,<i>N</i>'-bis(pyridin-4-yl)isophthalamide]-[aquacopper(II)]-di-\m-sulfato]
 dimethylformamide disolvate]
;
_journal_coeditor_code           SU2555
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m150
_journal_page_last               m151
_journal_paper_doi               10.1107/S1600536813003413
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac
'[Cu (S O4) (C18 H14 N4 O2) (H2 O)], C3 H7 N O'
_chemical_formula_moiety         'C18 H16 Cu N4 O7 S, C3 H7 N O'
_chemical_formula_sum            'C21 H23 Cu N5 O8 S'
_chemical_formula_weight         569.06
_chemical_name_systematic
;<i>catena</i>-Poly[[[aquacopper(II)]-bis[\m-<i>N</i>,<i>N</i>'-bis(pyridin-4-yl)isophthalamide]-[aquacopper(II)]-di-\m-sulfato] dimethylformamide
disolvate]
;
_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                63.47(3)
_cell_angle_beta                 79.75(2)
_cell_angle_gamma                71.08(3)
_cell_formula_units_Z            2
_cell_length_a                   10.389(2)
_cell_length_b                   11.0920(10)
_cell_length_c                   12.105(2)
_cell_measurement_reflns_used    2540
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.48
_cell_measurement_theta_min      1.29
_cell_volume                     1179.7(5)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC, 2006)'
_computing_data_collection       'CrystalClear (Rigaku/MSC, 2006)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC, 2006)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Rigaku Saturn 724'
_diffrn_measurement_method       '\w scans'
_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  0.0390
_diffrn_reflns_av_sigmaI/netI    0.0531
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            14785
_diffrn_reflns_theta_full        27.88
_diffrn_reflns_theta_max         27.88
_diffrn_reflns_theta_min         2.51
_exptl_absorpt_coefficient_mu    1.072
_exptl_absorpt_correction_T_max  0.8141
_exptl_absorpt_correction_T_min  0.7533
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.602
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             586
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.442
_refine_diff_density_min         -0.483
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     339
_refine_ls_number_reflns         5581
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0643
_refine_ls_R_factor_gt           0.0517
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0562P)^2^+0.3078P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1153
_refine_ls_wR_factor_ref         0.1237
_reflns_number_gt                4622
_reflns_number_total             5581
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            su2555.cif
_cod_data_source_block           I
_cod_original_cell_volume        1179.8(4)
_cod_database_code               2237559
_cod_database_fobs_code          2237559