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_4513517
_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         'C7 H5 Cl2 Fe N4'
_chemical_formula_sum            'C7 H5 Cl2 Fe N4'
_chemical_formula_weight         271.90
_chemical_name_systematic
;
 ? 
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2014-11-26
_audit_creation_method
;
  Olex2 1.2-ac2
  (compiled 2012.03.06 svn.r2239, GUI svn.r4109)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 92.836(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.450(2)
_cell_length_b                   9.2033(12)
_cell_length_c                   6.7339(5)
_cell_measurement_reflns_used    2165
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.0423
_cell_measurement_theta_min      3.0223
_cell_volume                     894.43(18)
_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
;
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 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
  1 omega  -49.00   40.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.0344   19.0000  -60.0000 89

  2 omega  -25.00    1.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.0344  -57.0000  120.0000 26

  3 omega  -84.00   12.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.0344  -77.0000    0.0000 96

  4 omega  -66.00  -40.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.0344  -57.0000  120.0000 26

  5 omega  -43.00   49.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.0344   77.0000  120.0000 92

  6 omega   28.00   59.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       18.2063  -99.0000  -90.0000 31

  7 omega  -91.00  -41.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.0344 -178.0000  -90.0000 50
;
_diffrn_measurement_device_type  'SuperNova, Single source at offset), Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0237905000
_diffrn_orient_matrix_UB_12      -0.0425989000
_diffrn_orient_matrix_UB_13      -0.0689397000
_diffrn_orient_matrix_UB_21      -0.0146000000
_diffrn_orient_matrix_UB_22      0.0482645000
_diffrn_orient_matrix_UB_23      -0.0775188000
_diffrn_orient_matrix_UB_31      0.0404890000
_diffrn_orient_matrix_UB_32      0.0424238000
_diffrn_orient_matrix_UB_33      0.0189800000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0442
_diffrn_reflns_av_unetI/netI     0.0460
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            7046
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         3.59
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    2.240
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.81889
_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    2.019
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       flake
_exptl_crystal_F_000             540
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.849
_refine_diff_density_min         -0.444
_refine_diff_density_rms         0.121
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.151
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     127
_refine_ls_number_reflns         1833
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.151
_refine_ls_R_factor_all          0.0644
_refine_ls_R_factor_gt           0.0535
_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^)+(0.0244P)^2^+5.6009P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1177
_refine_ls_wR_factor_ref         0.1221
_reflns_number_gt                1544
_reflns_number_total             1833
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg5b00724_si_010.cif
_cod_data_source_block           0402-ypf-027
_cod_depositor_comments
'Adding full bibliography for 4513517--4513519.cif.'
_cod_original_cell_volume        894.42(18)
_cod_database_code               4513517
_reflns_odcompleteness_completeness 99.80
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32