Distinct structures of coordination polymers incorporating flexible triazole-based ligand: topological diversities, crystal structures and property studies.
Ren, Chen; Hou, Lei; Liu, Bin; Yang, Guo-Ping; Wang, Yao-Yu; Shi, Qi-Zhen; Dalton transactions (Cambridge, England : 2003) 40 (2011) 793–804; doi:10.1039/c0dt00894j

data_7014482
_publ_section_title
;
 Distinct structures of coordination polymers incorporating flexible
 triazole-based ligand: topological diversities, crystal structures and
 property studies.
;
_journal_issue                   4
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              793
_journal_page_last               804
_journal_paper_doi               10.1039/c0dt00894j
_journal_volume                  40
_journal_year                    2011
_chemical_formula_moiety         'C23 H19 Cu N6 O5'
_chemical_formula_sum            'C23 H19 Cu N6 O5'
_chemical_formula_weight         522.98
_chemical_name_systematic
;
?
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 116.123(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   28.600(4)
_cell_length_b                   11.5539(14)
_cell_length_c                   17.686(2)
_cell_measurement_reflns_used    2192
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      21.8855
_cell_measurement_theta_min      2.9615
_cell_volume                     5247.2(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID Imaging Plate'
_diffrn_measurement_method       \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  0.0426
_diffrn_reflns_av_sigmaI/netI    0.0546
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            12898
_diffrn_reflns_theta_full        25.10
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         1.93
_exptl_absorpt_coefficient_mu    0.874
_exptl_absorpt_correction_T_max  0.8656
_exptl_absorpt_correction_T_min  0.7672
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.319
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2128
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.17
_platon_squeeze_details
;
;
_refine_diff_density_max         1.183
_refine_diff_density_min         -0.400
_refine_diff_density_rms         0.161
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         4664
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.1037
_refine_ls_R_factor_gt           0.0755
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1755P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2246
_refine_ls_wR_factor_ref         0.2557
_reflns_number_gt                3093
_reflns_number_total             4664
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0DT00894J.TXT
_cod_data_source_block           3
_cod_original_cell_volume        5247.3(11)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7014482