Poly[ethylenediammonium [cuprate(II)-μ~4~-benzene-1,2,4,5-tetracarboxylato-κ^4^<i>O</i>:<i>O</i>':<i>O</i>'':<i>O</i>'''] 2.5-hydrate]
Rafizadeh, Masoud; Amani, Vahid; Dehghan, Leila; Azadbakht, Fatemeh; Sahlolbei, Elham; Acta Crystallographica Section E 63 (2007) m1841–m1842; doi:10.1107/S1600536807025834

data_2214250
_publ_section_title
;Poly[ethylenediammonium
 [cuprate(II)-\m~4~-benzene-1,2,4,5-tetracarboxylato-\k^4^<i>O</i>:<i>O</i>':<i>O</i>'':<i>O</i>''']
 2.5-hydrate]
;
_journal_coeditor_code           HK2258
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1841
_journal_page_last               m1842
_journal_paper_doi               10.1107/S1600536807025834
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '(C2 H10 N2) [Cu (C10 H2 O8)], 2.5H2 O'
_chemical_formula_moiety         'C2 H10 N2 2+, C10 H2 Cu O8 2-, 2.5(H2 O)'
_chemical_formula_sum            'C48 H68 Cu4 N8 O42'
_chemical_formula_weight         420.82
_chemical_name_systematic
;
Poly[ethylenediammonium
[copper(II)-\m~4~-benzene-1,2,4,5-tetracarboxylato-\k^4^O:O':O'':O''']
2.5-hydrate]
;
_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   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 94.7830(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.3937(5)
_cell_length_b                   18.4414(11)
_cell_length_c                   11.3607(7)
_cell_measurement_reflns_used    5022
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      34.73
_cell_measurement_theta_min      2.76
_cell_volume                     1543.64(17)
_computing_cell_refinement       APEX2
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        APEX2
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 1998)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX II 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  0.0417
_diffrn_reflns_av_sigmaI/netI    0.0370
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            22717
_diffrn_reflns_theta_full        32.03
_diffrn_reflns_theta_max         32.03
_diffrn_reflns_theta_min         2.11
_exptl_absorpt_coefficient_mu    1.479
_exptl_absorpt_correction_T_max  0.751
_exptl_absorpt_correction_T_min  0.744
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(APEX2; Bruker, 2005)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.811
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cube
_exptl_crystal_F_000             864
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.947
_refine_diff_density_min         -0.704
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     237
_refine_ls_number_reflns         5364
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.0487
_refine_ls_R_factor_gt           0.0366
_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^)+(0.0453P)^2^+1.6005P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0934
_refine_ls_wR_factor_ref         0.1002
_reflns_number_gt                4304
_reflns_number_total             5364
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hk2258.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2214250
_cod_database_fobs_code          2214250