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_7700070
_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         'C11 H8 Fe0.5 N3 S2 Se'
_chemical_formula_sum            'C11 H0.5 Fe0.5 N3 S2 Se'
_chemical_formula_weight         345.65
_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
_audit_creation_date             2018-11-27
_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                61.959(4)
_cell_angle_beta                 65.962(3)
_cell_angle_gamma                78.807(3)
_cell_formula_units_Z            2
_cell_length_a                   9.5289(3)
_cell_length_b                   10.6431(4)
_cell_length_c                   11.2246(4)
_cell_measurement_reflns_used    5334
_cell_measurement_temperature    99.96(10)
_cell_measurement_theta_max      30.1210
_cell_measurement_theta_min      3.8240
_cell_volume                     917.59(7)
_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)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.96(10)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.895
_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    -37.00  31.00   0.50    6.00    --    0.00 -82.00-180.00  136
  2  \w    -63.00   2.00   0.50    6.00    --    0.00 -82.00 120.00  130
  3  \w    -54.00  24.00   0.50    6.00    --    0.00 -82.00 -30.00  156
  4  \w    -62.00  22.00   0.50    6.00    --    0.00 -57.00-150.00  168
  5  \w     -9.00  16.00   0.50    6.00    --    0.00  57.00-120.00   50
  6  \w    -18.00  55.00   0.50    6.00    --    0.00  19.00  30.00  146
;
_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      -0.0017154000
_diffrn_orient_matrix_UB_12      0.0574050000
_diffrn_orient_matrix_UB_13      0.0160397000
_diffrn_orient_matrix_UB_21      0.0581588000
_diffrn_orient_matrix_UB_22      -0.0336645000
_diffrn_orient_matrix_UB_23      0.0291653000
_diffrn_orient_matrix_UB_31      0.0570767000
_diffrn_orient_matrix_UB_32      0.0356777000
_diffrn_orient_matrix_UB_33      -0.0693278000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0383
_diffrn_reflns_av_unetI/netI     0.0437
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.895
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            14543
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.895
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.609
_diffrn_reflns_theta_min         3.709
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    2.638
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.13042
_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            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.251
_exptl_crystal_description       block
_exptl_crystal_F_000             333
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.850
_refine_diff_density_min         -0.699
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     178
_refine_ls_number_reflns         4626
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.095
_refine_ls_R_factor_all          0.0447
_refine_ls_R_factor_gt           0.0361
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0392P)^2^+0.2428P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0842
_refine_ls_wR_factor_ref         0.0863
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3811
_reflns_number_total             4626
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt01520e2.cif
_cod_data_source_block           3_100K
_cod_depositor_comments
'Adding full bibliography for 7700066--7700071.cif.'
_cod_original_cell_volume        917.59(6)
_cod_original_formula_sum        'C11 H0.50 Fe0.50 N3 S2 Se'
_cod_database_code               7700070
_shelx_shelxl_version_number     2016/6
_reflns_odcompleteness_completeness 99.79
_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. Others
 Fixed Sof: Se1(0.75) Se1A(0.15) Se1B(0.1)
3.a Aromatic/amide H refined with riding coordinates:
 C6(H6), C8(H8), C7(H7), C3(H3), C5(H5), C10(H10), C2(H2), C11(H11)
;
_shelx_res_checksum              83035
_shelx_fab_checksum              92067
_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 5.519
_oxdiff_exptl_absorpt_empirical_full_min 0.617