A family of Zn(ii)/Cd(ii) halide systems incorporating 5,5′-di(pyridin-2-yl)-3,3′-bi(1,2,4-triazole)
Yao, Peng-Fei; Liu, Han-Fu; Huang, Fu-Ping; Feng, Fang-lin; Qin, Xiao-Huan; Huang, Mei-Li; Yu, Qing; Bian, He-Dong; CrystEngComm 18 (2016) 938–; doi:10.1039/C5CE02236C

data_7223647
_publ_section_title
;
 A family of Zn(ii)/Cd(ii) halide systems incorporating
 5,5&#x2032;-di(pyridin-2-yl)-3,3&#x2032;-bi(1,2,4-triazole)
;
_journal_issue                   6
_journal_name_full               CrystEngComm
_journal_page_first              938
_journal_paper_doi               10.1039/C5CE02236C
_journal_volume                  18
_journal_year                    2016
_chemical_formula_moiety         '0.33(C126 H72 Cd18 Cl18 N72), 2(O1)'
_chemical_formula_sum            'C42 H24 Cd6 Cl6 N24 O2'
_chemical_formula_weight         1783.95
_chemical_name_systematic
;
 ? 
;
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3'
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2015-09-28
_audit_creation_method
;
  Olex2 1.2-ac2
  (compiled 2012.03.06 svn.r2239, GUI svn.r4109)
;
_audit_update_record
;
2015-11-17 deposited with the CCDC.
2015-12-30 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   21.4709(14)
_cell_length_b                   21.4709(14)
_cell_length_c                   11.9690(11)
_cell_measurement_reflns_used    1525
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.3829
_cell_measurement_theta_min      2.7695
_cell_volume                     4778.5(6)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
XL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.1623
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details
;
  1 omega  -81.00    6.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -20.3518  -76.0000  139.0000 87

  2 omega  -53.00   -7.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       21.4455  -19.0000   60.0000 46

  3 omega  -53.00  -21.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -20.3518   77.0000 -120.0000 32
;
_diffrn_measurement_device_type  'SuperNova, Single source at offset), Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0289724000
_diffrn_orient_matrix_UB_12      -0.0063798000
_diffrn_orient_matrix_UB_13      0.0093090000
_diffrn_orient_matrix_UB_21      0.0123826000
_diffrn_orient_matrix_UB_22      0.0113653000
_diffrn_orient_matrix_UB_23      -0.0553341000
_diffrn_orient_matrix_UB_31      0.0215003000
_diffrn_orient_matrix_UB_32      0.0358600000
_diffrn_orient_matrix_UB_33      0.0191243000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0390
_diffrn_reflns_av_unetI/netI     0.0650
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            4659
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.77
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    2.272
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.97287
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.860
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2550
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.657
_refine_diff_density_min         -0.818
_refine_diff_density_rms         0.117
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     128
_refine_ls_number_reflns         2176
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.0703
_refine_ls_R_factor_gt           0.0435
_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^)+(0.0269P)^2^+8.2522P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0851
_refine_ls_wR_factor_ref         0.1011
_reflns_number_gt                1573
_reflns_number_total             2176
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ce02236c2.cif
_cod_data_source_block           0215-ypf-008a
_cod_depositor_comments
'Adding full bibliography for 7223645--7223650.cif.'
_cod_database_code               7223647
_reflns_odcompleteness_completeness 99.86
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32