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_4508424
_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         'C28 H18 Cd2 N6 O10, H2O'
_chemical_formula_sum            'C28 H20 Cd2 N6 O11'
_chemical_formula_weight         841.31
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yac'
_symmetry_space_group_name_H-M   'P 1 2/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                 103.479(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.6724(6)
_cell_length_b                   7.5085(2)
_cell_length_c                   21.7973(8)
_cell_measurement_reflns_used    4411
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.1763
_cell_measurement_theta_min      3.2717
_cell_volume                     2812.69(17)
_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  0.0261
_diffrn_reflns_av_sigmaI/netI    0.0397
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            10763
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         3.36
_exptl_absorpt_coefficient_mu    1.588
_exptl_absorpt_correction_T_max  0.7418
_exptl_absorpt_correction_T_min  0.6472
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis (Oxford Diffraction, 2006)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.987
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1656
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.689
_refine_diff_density_min         -0.570
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     426
_refine_ls_number_reflns         5116
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0392
_refine_ls_R_factor_gt           0.0304
_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^)+(0.0246P)^2^+1.3082P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0630
_refine_ls_wR_factor_ref         0.0675
_reflns_number_gt                4329
_reflns_number_total             5116
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            cg400934z_si_002.cif
_cod_data_source_block           Compound-3
_cod_original_cell_volume        2812.68(16)
_cod_original_sg_symbol_H-M      'P 2/n'
_cod_database_code               4508424