<i>catena</i>-Poly[[aquabis(<i>N</i>^6^-benzyladenine-κ<i>N</i>^3^)copper(II)]-μ-benzene-1,4-dicarboxylato-κ^2^<i>O</i>^1^:<i>O</i>^4^]
Li, Wen-Bo; Acta Crystallographica Section E 67 (2011) m1249–m1250; doi:10.1107/S1600536811032168

data_2231641
_publ_section_title
;
 <i>catena</i>-Poly[[aquabis(<i>N</i>^6^-benzyladenine-\k<i>N</i>^3^)copper(II)]-\m-benzene-1,4-dicarboxylato-\k^2^<i>O</i>^1^:<i>O</i>^4^]
;
_journal_coeditor_code           NK2102
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1249
_journal_page_last               m1250
_journal_paper_doi               10.1107/S1600536811032168
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Cu (C8 H4 O4) (C12 H11 N5)2 (H2 O)]'
_chemical_formula_moiety         'C32 H28 Cu N10 O5'
_chemical_formula_sum            'C32 H28 Cu N10 O5'
_chemical_formula_weight         696.18
_chemical_name_systematic
;
<i>catena</i>-Poly[[aquabis(<i>N</i>^6^-benzyladenine-
\k<i>N</i>^3^)copper(II)]-\m-benzene-1,4-dicarboxylato-
\k^2^<i>O</i>^1^:<i>O</i>^4^]
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 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                 115.8680(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   28.171(2)
_cell_length_b                   5.5540(10)
_cell_length_c                   22.1020(10)
_cell_measurement_reflns_used    3162
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.33
_cell_measurement_theta_min      2.96
_cell_volume                     3111.6(6)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>, 1999)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEXII 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  0.0262
_diffrn_reflns_av_sigmaI/netI    0.0297
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            7556
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.61
_exptl_absorpt_coefficient_mu    0.762
_exptl_absorpt_correction_T_max  0.8969
_exptl_absorpt_correction_T_min  0.8840
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.486
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1436
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.289
_refine_diff_density_min         -0.312
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     218
_refine_ls_number_reflns         2744
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0334
_refine_ls_R_factor_gt           0.0287
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0245P)^2^+4.4543P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0673
_refine_ls_wR_factor_ref         0.0691
_reflns_number_gt                2455
_reflns_number_total             2744
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            nk2102.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2231641
_cod_database_fobs_code          2231641