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_7219963
_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            'C20 H22 Cl2 N8 Zn'
_chemical_formula_weight         510.72
_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
;
2014-11-15 deposited with the CCDC.
2015-03-18 downloaded from the CCDC.
;
_cell_angle_alpha                102.2560(10)
_cell_angle_beta                 94.3340(10)
_cell_angle_gamma                100.7420(10)
_cell_formula_units_Z            2
_cell_length_a                   9.0863(3)
_cell_length_b                   9.2004(4)
_cell_length_c                   14.2638(6)
_cell_measurement_reflns_used    9934
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.75
_cell_measurement_theta_min      2.30
_cell_volume                     1136.56(8)
_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      298(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  0.0297
_diffrn_reflns_av_unetI/netI     0.0180
_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       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            40402
_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         27.889
_diffrn_reflns_theta_min         1.472
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    1.340
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6470
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, (Sheldrick 2008)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.492
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             524
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.415
_refine_diff_density_min         -0.176
_refine_diff_density_rms         0.046
_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     280
_refine_ls_number_reflns         5417
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0329
_refine_ls_R_factor_gt           0.0261
_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^)+(0.0361P)^2^+0.2637P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0659
_refine_ls_wR_factor_ref         0.0690
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4689
_reflns_number_total             5417
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c4ce02282c1.cif
_cod_data_source_block           5
_cod_depositor_comments
'Adding full bibliography for 7219959--7219963.cif.'
_cod_database_code               7219963
_shelx_estimated_absorpt_t_min   0.775
_shelx_estimated_absorpt_t_max   0.878