Novel flexible bis-triazole bridged copper(ii) coordination polymers varying from one- to three-dimensionality
Tian, Li; Chen, Zhi; Yu, Ao; Song, Hai-Bin; Cheng, Peng; CrystEngComm 14 (2012) 2032–; doi:10.1039/c2ce06204f

data_7207421
_publ_section_title
;
 Novel flexible bis-triazole bridged copper(ii) coordination polymers
 varying from one- to three-dimensionality
;
_journal_issue                   6
_journal_name_full               CrystEngComm
_journal_page_first              2032
_journal_paper_doi               10.1039/c2ce06204f
_journal_volume                  14
_journal_year                    2012
_chemical_formula_sum            'C16 H28 Cl2 Cu N12 O10'
_chemical_formula_weight         682.95
_chemical_name_systematic
;
?
;
_space_group_IT_number           70
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-F 2uv 2vw'
_symmetry_space_group_name_H-M   'F d d d :2'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   25.054(2)
_cell_length_b                   13.2154(9)
_cell_length_c                   17.3885(13)
_cell_measurement_reflns_used    1851
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.2137
_cell_measurement_theta_min      2.8472
_cell_volume                     5757.3(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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    0.0407
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            3454
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.85
_exptl_absorpt_coefficient_mu    1.014
_exptl_absorpt_correction_T_max  0.8229
_exptl_absorpt_correction_T_min  0.8229
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.576
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2807
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.816
_refine_diff_density_min         -0.877
_refine_diff_density_rms         0.111
_refine_ls_extinction_coef       0.0006(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     114
_refine_ls_number_reflns         1272
_refine_ls_number_restraints     82
_refine_ls_restrained_S_all      2.330
_refine_ls_R_factor_all          0.0713
_refine_ls_R_factor_gt           0.0616
_refine_ls_shift/su_max          0.026
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1132P)^2^+42.0785P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1807
_refine_ls_wR_factor_ref         0.1874
_reflns_number_gt                1018
_reflns_number_total             1272
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce06204f.txt
_cod_data_source_block           4
_cod_original_sg_symbol_H-M      'F d d d'
_cod_database_code               7207421