Poly[[di-μ~4~-4,4'-oxydiphthalato-tetrakis[μ~2~-1,1'-(<i>p</i>-phenylenedimethylene)di-1<i>H</i>-imidazole]tetracopper(II)] monohydrate]
Wu, Zhang; Li, Yao; Ruojie, Tao; Acta Crystallographica Section E 64 (2008) m169–m169; doi:10.1107/S1600536807065713

data_2217122
_publ_section_title
;Poly[[di-\m~4~-4,4'-oxydiphthalato-tetrakis[\m~2~-1,1'-(<i>p</i>-phenylenedimethylene)di-1<i>H</i>-imidazole]tetracopper(II)]
 monohydrate]
;
_journal_coeditor_code           HK2401
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m169
_journal_page_last               m169
_journal_paper_doi               10.1107/S1600536807065713
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Cu4 (C16 H6 O9)2 (C14 H14 N4)4], H2 O'
_chemical_formula_moiety
'2(C44 H34 Cu2 N8 O9), 0.125(H8 O4), 0.125(H8 O4)'
_chemical_formula_sum            'C88 H70 Cu4 N16 O19'
_chemical_formula_weight         1909.76
_chemical_name_systematic
;
poly[[di-\m~4~-4,4'-oxydiphthalato-tetrakis[\m~2~-1,1'-(<i>p</i>-
phenylenedimethylene)di-1<i>H</i>-imidazole]tetracopper(II)]
monohydrate]
;
_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                 97.388(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   18.750(3)
_cell_length_b                   10.3283(17)
_cell_length_c                   22.386(4)
_cell_measurement_reflns_used    2326
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      40.607
_cell_measurement_theta_min      4.764
_cell_volume                     4299.2(13)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2005)'
_computing_publication_material  'SHELXTL (Bruker, 2005)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type
'Bruker APEXII CCD area-detector diffractometer'
_diffrn_measurement_method       '\f and \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  0.0678
_diffrn_reflns_av_sigmaI/netI    0.1023
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            18013
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.17
_exptl_absorpt_coefficient_mu    1.056
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.475
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1956
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.753
_refine_diff_density_min         -0.450
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     586
_refine_ls_number_reflns         7404
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.1116
_refine_ls_R_factor_gt           0.0642
_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^)+(0.0700P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1540
_refine_ls_wR_factor_ref         0.1685
_reflns_number_gt                4497
_reflns_number_total             7404
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hk2401.cif
_cod_data_source_block           I
_cod_original_cell_volume        4299.1(13)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2217122
_cod_database_fobs_code          2217122