<i>catena</i>-Poly[[[diaquacopper(II)]-{μ-4,4'-[1,4-phenylenebis(methyleneimino)]dibenzoato}] monohydrate]
Wang, Qiu-sheng; Ouyang, Jie; Acta Crystallographica Section E 64 (2008) m1118–; doi:10.1107/S1600536808024379

data_2219305
_publ_section_title
;<i>catena</i>-Poly[[[diaquacopper(II)]-{\m-4,4'-[1,4-phenylenebis(methyleneimino)]dibenzoato}]
 monohydrate]
;
_journal_coeditor_code           CV2427
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1118
_journal_paper_doi               10.1107/S1600536808024379
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Cu (C22 H18 N2 O4) (H2 O)2], H2 O'
_chemical_formula_moiety         'C22 H22 Cu N2 O6, H2 O'
_chemical_formula_sum            'C22 H24 Cu N2 O7'
_chemical_formula_weight         491.98
_chemical_name_systematic
;
<i>catena</i>-Poly[[[diaquacopper(II)]-{\m-4,4'-[1,4-
phenylenebis(methyleneimino)]dibenzoato}] monohydrate]
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 92.76(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   16.127(6)
_cell_length_b                   5.1535(17)
_cell_length_c                   13.405(8)
_cell_measurement_reflns_used    7833
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      27.45
_cell_measurement_theta_min      3.05
_cell_volume                     1112.8(9)
_computing_cell_refinement       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_collection       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2002)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      291(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_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  0.0403
_diffrn_reflns_av_sigmaI/netI    0.0345
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            10220
_diffrn_reflns_theta_full        27.45
_diffrn_reflns_theta_max         27.45
_diffrn_reflns_theta_min         3.04
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.027
_exptl_absorpt_correction_T_max  0.9316
_exptl_absorpt_correction_T_min  0.9132
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.468
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             510
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.489
_refine_diff_density_min         -0.494
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     147
_refine_ls_number_reflns         2534
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0578
_refine_ls_R_factor_gt           0.0425
_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^)+(0.0854P)^2^+0.6974P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1284
_refine_ls_wR_factor_ref         0.1397
_reflns_number_gt                2008
_reflns_number_total             2534
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cv2427.cif
_cod_data_source_block           I
_cod_original_cell_volume        1112.8(8)
_cod_original_sg_symbol_H-M      'P 2/c'
_cod_database_code               2219305
_cod_database_fobs_code          2219305