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_4513519
_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 H15 Cl3 Fe2 N8 O3'
_chemical_formula_sum            'C14 H15 Cl3 Fe2 N8 O3'
_chemical_formula_weight         561.39
_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             2012-05-01
_audit_creation_method
;
  Olex2 1.1
  (compiled 2011.02.15 svn.r1672, GUI svn.r3494)
;
_cell_angle_alpha                100.504(6)
_cell_angle_beta                 94.495(5)
_cell_angle_gamma                105.762(5)
_cell_formula_units_Z            2
_cell_length_a                   7.2793(4)
_cell_length_b                   9.7479(7)
_cell_length_c                   15.1562(9)
_cell_measurement_reflns_used    5552
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.9414
_cell_measurement_theta_min      2.8474
_cell_volume                     1008.33(12)
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
  1 omega  -36.00   36.00   0.5000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.6427   57.0000  -60.0000 144

  2 omega  -64.00   -3.00   0.5000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.6427  -57.0000   30.0000 122

  3 omega  -81.00   -4.00   0.5000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.6427  -57.0000 -150.0000 154

  4 omega  -84.00   -3.00   0.5000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.6427  -57.0000  120.0000 162

  5 omega  -88.00    2.00   0.5000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.6427  -77.0000  -30.0000 180

  6 omega  -40.00   44.00   0.5000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.6427   77.0000   90.0000 168

  7 omega  -24.00   51.00   0.5000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.6427   57.0000 -150.0000 150

  8 omega   21.00   61.00   0.5000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       18.8146  -99.0000    0.0000 80

  9 omega  -42.00   15.00   0.5000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       18.8146  -57.0000    0.0000 114

 10 omega   13.00   38.00   0.5000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       18.8146 -116.0000 -145.0000 50
;
_diffrn_measurement_device_type  'SuperNova, Single source at offset), Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0396797000
_diffrn_orient_matrix_UB_12      -0.0275633000
_diffrn_orient_matrix_UB_13      -0.0382371000
_diffrn_orient_matrix_UB_21      -0.0941406000
_diffrn_orient_matrix_UB_22      -0.0346217000
_diffrn_orient_matrix_UB_23      -0.0235654000
_diffrn_orient_matrix_UB_31      0.0022154000
_diffrn_orient_matrix_UB_32      0.0634633000
_diffrn_orient_matrix_UB_33      -0.0170358000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0339
_diffrn_reflns_av_unetI/netI     0.0374
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_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            13150
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.85
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.872
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.84549
_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    1.849
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       flake
_exptl_crystal_F_000             564
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.377
_refine_diff_density_min         -0.346
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         4100
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0402
_refine_ls_R_factor_gt           0.0310
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0259P)^2^+0.3486P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0682
_refine_ls_wR_factor_ref         0.0730
_reflns_number_gt                3414
_reflns_number_total             4100
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg5b00724_si_002.cif
_cod_data_source_block           0429-ypf-038a
_cod_depositor_comments
'Adding full bibliography for 4513517--4513519.cif.'
_cod_original_cell_volume        1008.33(11)
_cod_database_code               4513519
_reflns_odcompleteness_completeness 99.81
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32