Poly[(μ~3~-benzene-1,4-diacetato)[μ~2~-1,4-bis(1,2,4-triazol-1-yl)butane]cadmium(II)]: self assembly into a three-dimensional supramolecular framework based on [Cd(μ~3~-benzene-1,4-diacetate)] double chains
Wang, Jun; Tao, Jian-Qing; Xu, Xiao-Juan; Acta Crystallographica Section C 67 (2011) m173–m175; doi:10.1107/S0108270111016507

data_2018119
_publ_section_title
;
 Poly[(\m~3~-benzene-1,4-diacetato)[\m~2~-1,4-bis(1,2,4-triazol-1-yl)butane]cadmium(II)]:
 self assembly into a three-dimensional supramolecular framework based
 on [Cd(\m~3~-benzene-1,4-diacetate)] double chains
;
_journal_coeditor_code           WQ3002
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m173
_journal_page_last               m175
_journal_paper_doi               10.1107/S0108270111016507
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Cd (C10 H8 O4) (C8 H12 N6)]'
_chemical_formula_moiety         'C18 H20 Cd N6 O4'
_chemical_formula_sum            'C18 H20 Cd N6 O4'
_chemical_formula_weight         496.81
_chemical_name_systematic
;
Poly[(\m~3~-benzene-1,4-diacetato)[\m~2~-1,4-bis(1,2,4-triazol-1-
yl)butane]cadmium(II)]
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                66.198(2)
_cell_angle_beta                 87.9350(10)
_cell_angle_gamma                69.418(2)
_cell_formula_units_Z            2
_cell_length_a                   9.7900(13)
_cell_length_b                   10.1129(13)
_cell_length_c                   11.2737(14)
_cell_measurement_reflns_used    4247
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      27.44
_cell_measurement_theta_min      2.24
_cell_volume                     948.7(2)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_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  0.0754
_diffrn_reflns_av_sigmaI/netI    0.0556
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            4728
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         1.99
_exptl_absorpt_coefficient_mu    1.190
_exptl_absorpt_correction_T_max  0.798
_exptl_absorpt_correction_T_min  0.779
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.739
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             500
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.19
_refine_diff_density_max         1.096
_refine_diff_density_min         -0.807
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.215
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         3265
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.215
_refine_ls_R_factor_all          0.0404
_refine_ls_R_factor_gt           0.0386
_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^)+(0.0462P)^2^+3.0742P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1206
_refine_ls_wR_factor_ref         0.1215
_reflns_number_gt                3089
_reflns_number_total             3337
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wq3002.cif
_cod_data_source_block           I
_cod_database_code               2018119
_cod_database_fobs_code          2018119