Heteroatom substitution effects in spin crossover dinuclear complexes.
Zaiter, Samantha; Kirk, Charlotte; Taylor, Matthew; Klein, Y. Maximilian; Housecroft, Catherine E.; Sciortino, Natasha F.; Clements, John E.; Cooper, Richard I.; Kepert, Cameron J.; Neville, Suzanne M.; Dalton transactions (Cambridge, England : 2003) 48 (2019) 7337–7343; doi:10.1039/c8dt05010d

data_7700100
_publ_section_title
;
 Heteroatom substitution effects in spin crossover dinuclear complexes.
;
_journal_issue                   21
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7337
_journal_page_last               7343
_journal_paper_doi               10.1039/c8dt05010d
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety         'C39 H30 Fe2 N24 O5 S4, C7 H6 N4 O, C H4 O'
_chemical_formula_sum            'C47 H40 Fe2 N28 O7 S4'
_chemical_formula_weight         1349.01
_chemical_name_common            'fur-S 250 K'
_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_method           SHELXL-2018/3
_audit_update_record
;
2019-03-06 deposited with the CCDC.    2019-03-11 downloaded from the CCDC.
;
_cell_angle_alpha                82.165(4)
_cell_angle_beta                 75.456(6)
_cell_angle_gamma                76.699(6)
_cell_formula_units_Z            2
_cell_length_a                   11.7242(11)
_cell_length_b                   13.7606(6)
_cell_length_c                   20.3784(10)
_cell_measurement_reflns_used    9990
_cell_measurement_temperature    250(2)
_cell_measurement_theta_max      23.55
_cell_measurement_theta_min      2.95
_cell_volume                     3086.2(4)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_molecular_graphics    'POV-RAY, WebLab Viewer'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT (Sheldrick 2018)'
_diffrn_ambient_temperature      250(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.838
_diffrn_measurement_device_type  mirror
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0487
_diffrn_reflns_av_unetI/netI     0.0683
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.838
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            31983
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.838
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.575
_diffrn_reflns_theta_min         2.917
_diffrn_source                   'SuperNova X-ray Source'
_exptl_absorpt_coefficient_mu    0.677
_exptl_absorpt_correction_T_max  0.905
_exptl_absorpt_correction_T_min  0.823
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.452
_exptl_crystal_description       block
_exptl_crystal_F_000             1380
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.150
_platon_squeeze_details
;
TITL ck1Mo_2_250_00 in P-1
CELL   11.7242   13.7606   20.3784     82.17     75.46     76.70
SPGR P-1
Q101 0.283 0.134 0.053 !       2.17 eA-3
C102 0.925 0.579 0.021 !       2.13 eA-3
C103 0.782 0.680 0.125 !       1.98 eA-3
C104 0.015 0.492 0.014 !       1.76 eA-3
Q105 0.363 0.129 0.035 !       1.42 eA-3
Q106 0.186 0.107 0.059 !       0.94 eA-3
Q107 0.488 0.673 0.113 !       0.91 eA-3
Q108 0.514 0.703 0.094 !       0.81 eA-3
Q109 0.423 0.734 0.014 !       0.77 eA-3
Q110 0.532 0.790 0.313 !       0.72 eA-3
Q111 0.280 0.892 0.250 !       0.70 eA-3
Q112 0.408 0.923 0.170 !       0.69 eA-3
Q113 0.581 0.206 0.018 !       0.65 eA-3
Q114 0.435 0.817 0.083 !       0.65 eA-3
Q115 0.515 0.662 0.049 !       0.65 eA-3
Q116 0.575 0.766 0.297 !       0.63 eA-3
Q117 0.484 0.701 0.365 !       0.62 eA-3
Q118 0.717 0.020 0.374 !       0.60 eA-3
Q119 0.359 0.870 0.157 !       0.60 eA-3
Q120 0.586 0.845 0.329 !       0.59 eA-3
Q121 0.359 0.829 0.249 !       0.59 eA-3
Q122 0.737 0.619 0.114 !       0.57 eA-3
Q123 0.561 0.741 0.388 !       0.56 eA-3
Q124 0.391 0.816 0.046 !       0.55 eA-3
Q125 0.014 0.741 0.186 !       0.53 eA-3
Q126 0.402 0.859 0.133 !       0.52 eA-3
Q127 0.500 0.736 0.309 !       0.52 eA-3
Q128 0.484 0.632 0.063 !       0.51 eA-3
Q129 0.457 0.827 0.345 !       0.50 eA-3
Q130 0.515 0.756 0.405 !       0.50 eA-3
;
_refine_diff_density_max         0.711
_refine_diff_density_min         -0.840
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     802
_refine_ls_number_reflns         14494
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0932
_refine_ls_R_factor_gt           0.0591
_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^)+(0.0759P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1423
_refine_ls_wR_factor_ref         0.1661
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9594
_reflns_number_total             14494
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt05010d2.cif
_cod_data_source_block           1884823
_cod_database_code               7700100
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.823
_shelx_estimated_absorpt_t_max   0.905
_exptl_absorpt_special_details
; 
 on mitegen loop in thin layer of oil
;
_shelx_res_checksum              10531
_platon_squeeze_void_probe_radius 1.20