A Series of Coordination Polymers Constructed by Flexible 4-Substituted Bis(1,2,4-triazole) Ligands and Polycarboxylate Anions: Syntheses, Structures, and Photoluminescent Properties
Yang, Yan; Du, Peng; Liu, Ying-Ying; Ma, Jian-Fang; Crystal Growth & Design 13 (2013) 4781–; doi:10.1021/cg400934z

data_4508429
_publ_section_title
;
 A Series of Coordination Polymers Constructed by Flexible 4-Substituted
 Bis(1,2,4-triazole) Ligands and Polycarboxylate Anions: Syntheses,
 Structures, and Photoluminescent Properties
;
_journal_issue                   11
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              4781
_journal_paper_doi               10.1021/cg400934z
_journal_volume                  13
_journal_year                    2013
_chemical_formula_moiety         'C26 H20 N6 O6 Zn, 3.5H2O'
_chemical_formula_sum            'C26 H27 N6 O9.5 Zn'
_chemical_formula_weight         640.94
_chemical_name_systematic
;
 ?
;
_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           SHELXL-97
_cell_angle_alpha                90
_cell_angle_beta                 103.229(4)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   10.8647(4)
_cell_length_b                   34.1221(13)
_cell_length_c                   15.9502(7)
_cell_measurement_reflns_used    4531
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.1574
_cell_measurement_theta_min      2.7189
_cell_volume                     5756.2(4)
_computing_cell_refinement       CrysAlis
_computing_data_collection       'CrysAlis (Oxford Diffraction, 2006)'
_computing_data_reduction        CrysAlis
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Oxford Diffraction Gemini R Ultra'
_diffrn_measurement_method       '\w scan'
_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  0.0429
_diffrn_reflns_av_sigmaI/netI    0.0680
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            23026
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         2.72
_exptl_absorpt_coefficient_mu    0.918
_exptl_absorpt_correction_T_max  0.8378
_exptl_absorpt_correction_T_min  0.7832
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis (Oxford Diffraction, 2006)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.479
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2648
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.884
_refine_diff_density_min         -0.397
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     812
_refine_ls_number_reflns         10474
_refine_ls_number_restraints     31
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.1100
_refine_ls_R_factor_gt           0.0658
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0872P)^2^+2.7098P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1570
_refine_ls_wR_factor_ref         0.1817
_reflns_number_gt                6884
_reflns_number_total             10474
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            cg400934z_si_002.cif
_cod_data_source_block           Compound-8
_cod_original_sg_symbol_Hall     '-P 2ybc '
_cod_original_sg_symbol_H-M      'P 21/c '
_cod_original_formula_sum        'C26 H27 N6 O9.50 Zn'
_cod_database_code               4508429