Poly[[aquatetraimidazoledi-μ-phthalato-dicopper(II)] monohydrate]
Xu-Cheng Fu; Xiao-Yan Wang; Ming-Tian Li; Cheng-Gang Wang; Xiao-Tao Deng; Acta Crystallographica Section C 62 (2006) m343–m345; doi:10.1107/S0108270106019068

data_2015482
_publ_section_title
;
 Poly[[aquatetraimidazoledi-\m-phthalato-dicopper(II)] monohydrate]
;
_journal_coeditor_code           GA3009
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m343
_journal_page_last               m345
_journal_paper_doi               10.1107/S0108270106019068
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Cu2 (C8 H4 O4)2 (C3 H4 N2)4 (H2 O)], H2 O'
_chemical_formula_moiety         'C28 H26 Cu2 N8 O9, H2 O'
_chemical_formula_sum            'C28 H28 Cu2 N8 O10'
_chemical_formula_weight         763.66
_chemical_name_common            '[Cu~2~(pht)~2~(im)~2~(H~2~O)].H~2~O'
_chemical_name_systematic
;
Poly[[aquatetraimidazoledi-\m~2~-phthalato-dicopper(II)] monohydrate]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 106.4700(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.8863(4)
_cell_length_b                   22.3787(10)
_cell_length_c                   16.1281(7)
_cell_measurement_reflns_used    9238
_cell_measurement_temperature    292(2)
_cell_measurement_theta_max      26.61
_cell_measurement_theta_min      2.24
_cell_volume                     3075.7(2)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    'SHELXTL (Bruker, 1997)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      292(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \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  0.0901
_diffrn_reflns_av_sigmaI/netI    0.0581
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            35554
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.60
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.454
_exptl_absorpt_correction_T_max  0.8925
_exptl_absorpt_correction_T_min  0.6695
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.649
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1560
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.498
_refine_diff_density_min         -0.426
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.950
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     457
_refine_ls_number_reflns         7066
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      0.949
_refine_ls_R_factor_all          0.0529
_refine_ls_R_factor_gt           0.0405
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0519P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0919
_refine_ls_wR_factor_ref         0.0960
_reflns_number_gt                5531
_reflns_number_total             7066
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ga3009.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     -P2ybc
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2015482
_cod_database_fobs_code          2015482