Five Cu(i) and Zn(ii) clusters and coordination polymers of 2-pyridyl-1,2,3-triazoles: synthesis, structures and luminescence properties
Bai, Shi-Qiang; Jiang, Lu; Sun, Bin; Young, David James; Hor, T. S. Andy; CrystEngComm 17 (2015) 3305–; doi:10.1039/C4CE02282C

data_7219962
_publ_section_title
;
 Five Cu(i) and Zn(ii) clusters and coordination polymers of
 2-pyridyl-1,2,3-triazoles: synthesis, structures and luminescence
 properties
;
_journal_issue                   17
_journal_name_full               CrystEngComm
_journal_page_first              3305
_journal_paper_doi               10.1039/C4CE02282C
_journal_volume                  17
_journal_year                    2015
_chemical_formula_sum            'C11 H14 Cl2 N4 Zn'
_chemical_formula_weight         338.53
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2015-01-07 deposited with the CCDC.
2015-03-18 downloaded from the CCDC.
;
_cell_angle_alpha                91.2260(11)
_cell_angle_beta                 101.3998(12)
_cell_angle_gamma                111.3897(10)
_cell_formula_units_Z            2
_cell_length_a                   7.1708(4)
_cell_length_b                   8.4435(4)
_cell_length_c                   12.2732(6)
_cell_measurement_reflns_used    9293
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.29
_cell_measurement_theta_min      2.60
_cell_volume                     674.70(6)
_computing_cell_refinement       'Bruker DUO'
_computing_data_collection       'Bruker DUO'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'APEX DUO'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0264
_diffrn_reflns_av_unetI/netI     0.0141
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            24861
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.303
_diffrn_reflns_theta_min         1.702
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    2.202
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.4752
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, (Sheldrick 2008)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.666
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             344
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.396
_refine_diff_density_min         -0.313
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         3368
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0186
_refine_ls_R_factor_gt           0.0181
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0148P)^2^+0.5309P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0442
_refine_ls_wR_factor_ref         0.0444
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3291
_reflns_number_total             3368
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c4ce02282c1.cif
_cod_data_source_block           4
_cod_depositor_comments
'Adding full bibliography for 7219959--7219963.cif.'
_cod_database_code               7219962
_shelx_estimated_absorpt_t_min   0.473
_shelx_estimated_absorpt_t_max   0.844
_shelxl_version_number           2014-3
_shelx_res_checksum              57769