Spin crossover and photomagnetic behaviors in one-dimensional looped coordination polymers.
Sun, Xiao-Peng; Liu, Tao; Yao, Zi-Shuo; Tao, Jun; Dalton transactions (Cambridge, England : 2003) 48 (2019) 9243–9249; doi:10.1039/c9dt01520e

data_7700066
_publ_section_title
;
 Spin crossover and photomagnetic behaviors in one-dimensional looped
 coordination polymers.
;
_journal_issue                   25
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9243
_journal_page_last               9249
_journal_paper_doi               10.1039/c9dt01520e
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety         '2(C14 H8 Fe0.5 N5 S2), C10 H8 N2 S2'
_chemical_formula_sum            'C38 H26 Fe N12 S6'
_chemical_formula_weight         898.92
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yc'
_space_group_name_H-M_alt        'P 1 2/c 1'
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2018-11-30
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-01-12 deposited with the CCDC.    2019-05-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 119.050(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.5586(10)
_cell_length_b                   10.4671(4)
_cell_length_c                   20.7828(13)
_cell_measurement_reflns_used    12157
_cell_measurement_temperature    120.04(10)
_cell_measurement_theta_max      30.0810
_cell_measurement_theta_min      3.8610
_cell_volume                     3909.6(5)
_computing_cell_refinement       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120.04(10)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w    -38.00 -12.00   0.50   80.00    --    0.00 -37.00  79.00   52
  2  \w     21.00  46.00   0.50   80.00    --    0.00  37.00-124.00   50
  3  \w    -56.00  31.00   0.50   80.00    --    0.00 -82.00-180.00  174
  4  \w      7.00  89.00   0.50   80.00    --    0.00  19.00-180.00  164
  5  \w    -42.00 -13.00   0.50   80.00    --    0.00 -82.00  60.00   58
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0124467000
_diffrn_orient_matrix_UB_12      -0.0448571000
_diffrn_orient_matrix_UB_13      -0.0172805000
_diffrn_orient_matrix_UB_21      -0.0191372000
_diffrn_orient_matrix_UB_22      -0.0492825000
_diffrn_orient_matrix_UB_23      0.0073116000
_diffrn_orient_matrix_UB_31      -0.0322002000
_diffrn_orient_matrix_UB_32      0.0119878000
_diffrn_orient_matrix_UB_33      -0.0342533000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0674
_diffrn_reflns_av_unetI/netI     0.0469
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            27607
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        24.749
_diffrn_reflns_theta_max         24.749
_diffrn_reflns_theta_min         3.887
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.754
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.05408
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.29d (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.527
_exptl_crystal_description       block
_exptl_crystal_F_000             1840
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.516
_refine_diff_density_min         -0.896
_refine_diff_density_rms         0.163
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.201
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     515
_refine_ls_number_reflns         6609
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.201
_refine_ls_R_factor_all          0.1221
_refine_ls_R_factor_gt           0.1149
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0558P)^2^+78.9118P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2749
_refine_ls_wR_factor_ref         0.2781
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5926
_reflns_number_total             6609
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt01520e2.cif
_cod_data_source_block           1_120K
_cod_depositor_comments
'Adding full bibliography for 7700066--7700071.cif.'
_cod_original_cell_volume        3909.6(4)
_cod_database_code               7700066
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_max   0.864
_shelx_estimated_absorpt_t_min   0.864
_reflns_odcompleteness_completeness 99.17
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C12(H12), C11(H11), C20(H20), C5(H5), C1(H1), C2(H2), C4(H4), C19(H19),
 C14(H14), C17(H17), C16(H16), C15(H15), C21(H21), C24(H24), C22(H22), C29(H29),
  C27(H27), C30(H30), C25(H25), C26(H26), C7(H7), C10(H10), C9(H9), C8(H8)
;
_shelx_res_checksum              84064
_shelx_fab_checksum              18129
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 15.481
_oxdiff_exptl_absorpt_empirical_full_min 0.455