A Family of Fe(II)/Cl Supramolecular Coordination Systems Incorporating 5,5′-Di(pyridin-2-yl)-3,3′-bi(1,2,4-triazole)
Yao, Peng-Fei; Tao, Ye; Li, Hai-Ye; Qin, Xiao-Huan; Shi, Dong-Wei; Huang, Fu-Ping; Yu, Qing; Qin, Xing-Xing; Bian, He-Dong; Crystal Growth & Design 15 (2015) 4394–; doi:10.1021/acs.cgd.5b00724

data_4513518
_publ_section_title
;
 A Family of Fe(II)/Cl Supramolecular Coordination Systems Incorporating
 5,5&#x2032;-Di(pyridin-2-yl)-3,3&#x2032;-bi(1,2,4-triazole)
;
_journal_issue                   9
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              4394
_journal_paper_doi               10.1021/acs.cgd.5b00724
_journal_volume                  15
_journal_year                    2015
_chemical_formula_moiety         'C14 H10 Cl4 Fe2 N8'
_chemical_formula_sum            'C14 H8 Cl4 Fe2 N8'
_chemical_formula_weight         541.78
_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
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2012-06-25
_audit_creation_method
;
  Olex2 1.1
  (compiled 2011.02.15 svn.r1672, GUI svn.r3494)
;
_cell_angle_alpha                79.457(5)
_cell_angle_beta                 89.008(6)
_cell_angle_gamma                88.406(4)
_cell_formula_units_Z            2
_cell_length_a                   6.8424(4)
_cell_length_b                   9.1998(4)
_cell_length_c                   14.5135(10)
_cell_measurement_reflns_used    2793
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.1744
_cell_measurement_theta_min      2.8496
_cell_volume                     897.77(9)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_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  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution
'A short history of SHELX (Sheldrick, 2007)/Bruker'
_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  -34.00   39.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -15.7844   57.0000 -180.0000 73

  2 omega   -3.00   25.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -15.7844  -99.0000   60.0000 28

  3 omega  -11.00   17.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -15.7844  -99.0000  -60.0000 28

  4 omega  -34.00   48.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -15.7844   57.0000  -60.0000 82

  5 omega  -10.00   24.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -15.7844  -99.0000 -180.0000 34

  6 omega  -36.00   55.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -15.7844   38.0000   60.0000 91

  7 omega  -43.00    0.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -15.7844  -57.0000   30.0000 43

  8 omega   -2.00   51.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       19.8469   38.0000  -30.0000 53
;
_diffrn_measurement_device_type  'SuperNova, Single source at offset), Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0352604000
_diffrn_orient_matrix_UB_12      0.0013008000
_diffrn_orient_matrix_UB_13      -0.0458217000
_diffrn_orient_matrix_UB_21      -0.0957136000
_diffrn_orient_matrix_UB_22      0.0166626000
_diffrn_orient_matrix_UB_23      0.0152350000
_diffrn_orient_matrix_UB_31      0.0187450000
_diffrn_orient_matrix_UB_32      0.0766468000
_diffrn_orient_matrix_UB_33      -0.0118246000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0247
_diffrn_reflns_av_unetI/netI     0.0447
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            7713
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.86
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    2.231
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.98723
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.004
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             536
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.369
_refine_diff_density_min         -0.398
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         3670
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0503
_refine_ls_R_factor_gt           0.0346
_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^)+(0.0258P)^2^+0.1788P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0689
_refine_ls_wR_factor_ref         0.0784
_reflns_number_gt                2792
_reflns_number_total             3670
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg5b00724_si_008.cif
_cod_data_source_block           0624-ypf-061
_cod_depositor_comments
'Adding full bibliography for 4513517--4513519.cif.'
_cod_original_cell_volume        897.77(10)
_cod_database_code               4513518
_reflns_odcompleteness_completeness 99.92
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32