<i>catena</i>-Poly[[(2,2'-bipyridine)copper(II)]-μ-5-<i>tert</i>-butylisophthalato]
Li, Xiao-Ling; Huang, Miao-Ling; Acta Crystallographica Section E 64 (2008) m1501–m1502; doi:10.1107/S1600536808035484

data_2220352
_publ_section_title
<i>catena</i>-Poly[[(2,2'-bipyridine)copper(II)]-\m-5-<i>tert</i>-butylisophthalato]
_journal_coeditor_code           SU2072
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1501
_journal_page_last               m1502
_journal_paper_doi               10.1107/S1600536808035484
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Cu (C12 H12 O4) (C10 H8 N2)]'
_chemical_formula_moiety         'C22 H20 Cu N2 O4'
_chemical_formula_sum            'C22 H20 Cu N2 O4'
_chemical_formula_weight         439.94
_chemical_name_systematic
;
catena-Poly[[(2,2'-bipyridine)copper(II)]-\m-5-<i>tert</i>-butylisophthalato]
;
_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           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 98.188(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.905(2)
_cell_length_b                   20.875(5)
_cell_length_c                   11.564(3)
_cell_measurement_reflns_used    3455
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      22.48
_cell_measurement_theta_min      2.51
_cell_volume                     2127.7(9)
_computing_cell_refinement       'SAINT (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT (Bruker, 1997)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(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  0.0398
_diffrn_reflns_av_sigmaI/netI    0.0359
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            15716
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.51
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.055
_exptl_absorpt_correction_T_max  0.8451
_exptl_absorpt_correction_T_min  0.7159
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1997)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.373
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             908
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.635
_refine_diff_density_min         -0.545
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     260
_refine_ls_number_reflns         3949
_refine_ls_number_restraints     91
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0619
_refine_ls_R_factor_gt           0.0446
_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^)+(0.065P)^2^+1.7017P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1161
_refine_ls_wR_factor_ref         0.1302
_reflns_number_gt                3021
_reflns_number_total             3949
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            su2072.cif
_cod_data_source_block           I
_cod_original_cell_volume        2127.8(9)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2220352
_cod_database_fobs_code          2220352