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_4508422
_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, 1.5H2O'
_chemical_formula_sum            'C26 H23 N6 O7.5 Zn'
_chemical_formula_weight         604.90
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 100.085(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.6090(5)
_cell_length_b                   10.6201(4)
_cell_length_c                   21.7532(7)
_cell_measurement_reflns_used    3098
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.1091
_cell_measurement_theta_min      3.0413
_cell_volume                     2640.49(18)
_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 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0333
_diffrn_reflns_av_sigmaI/netI    0.0519
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            10176
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         3.05
_exptl_absorpt_coefficient_mu    0.990
_exptl_absorpt_correction_T_max  0.7690
_exptl_absorpt_correction_T_min  0.7424
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
CrysAlis (Oxford Diffraction, 2006)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.522
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1244
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.385
_refine_diff_density_min         -0.297
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         4801
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0677
_refine_ls_R_factor_gt           0.0433
_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^)+(0.0434P)^2^+0.4851P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0900
_refine_ls_wR_factor_ref         0.1015
_reflns_number_gt                3555
_reflns_number_total             4801
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            cg400934z_si_002.cif
_cod_data_source_block           Compound-1
_cod_original_cell_volume        2640.49(17)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C26 H23 N6 O7.50 Zn'
_cod_database_code               4508422