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_7700104
_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 100 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                82.150(2)
_cell_angle_beta                 75.238(3)
_cell_angle_gamma                77.043(2)
_cell_formula_units_Z            2
_cell_length_a                   11.5733(4)
_cell_length_b                   13.6118(3)
_cell_length_c                   20.0702(5)
_cell_measurement_reflns_used    9990
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      23.55
_cell_measurement_theta_min      2.95
_cell_volume                     2968.92(15)
_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
_computing_structure_refinement
;
SHELXL-2018/3 (Sheldrick, 2018)
;
_computing_structure_solution    'SHELXT (2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.841
_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  0.0314
_diffrn_reflns_av_unetI/netI     0.0469
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.841
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            31036
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.841
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.579
_diffrn_reflns_theta_min         2.949
_diffrn_source                   'SuperNova X-ray Source'
_exptl_absorpt_coefficient_mu    0.704
_exptl_absorpt_correction_T_max  0.900
_exptl_absorpt_correction_T_min  0.869
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
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            red
_exptl_crystal_density_diffrn    1.509
_exptl_crystal_description       block
_exptl_crystal_F_000             1380
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.150
_platon_squeeze_details
;
TITL ck1Mo_1_100_00 in P-1
CELL   11.5733   13.6118   20.0702     82.15     75.24     77.04
SPGR P-1
C101 0.563 0.900 0.014 !       3.74 eA-3
C102 0.395 0.052 0.001 !       2.83 eA-3
C103 0.499 0.992 0.036 !       2.48 eA-3
C104 0.310 0.179 0.097 !       2.31 eA-3
C105 0.349 0.077 0.049 !       2.23 eA-3
Q106 0.255 0.159 0.049 !       1.28 eA-3
Q107 0.845 0.361 0.177 !       1.25 eA-3
C108 0.416 0.092 0.078 !       0.96 eA-3
Q109 0.755 0.521 0.130 !       0.82 eA-3
Q110 0.093 0.924 0.027 !       0.72 eA-3
Q111 0.060 0.100 0.030 !       0.71 eA-3
C112 0.369 0.144 0.040 !       0.65 eA-3
Q113 0.016 0.255 0.403 !       0.63 eA-3
Q114 0.809 0.358 0.061 !       0.63 eA-3
Q115 0.800 0.571 0.115 !       0.62 eA-3
Q116 0.049 0.287 0.293 !       0.61 eA-3
Q117 0.511 0.904 0.078 !       0.59 eA-3
Q118 0.223 0.147 0.178 !       0.57 eA-3
Q119 0.843 0.330 0.265 !       0.55 eA-3
C120 0.398 0.950 0.032 !       0.54 eA-3
Q121 0.126 0.203 0.347 !       0.52 eA-3
Q122 0.855 0.327 0.220 !       0.51 eA-3
Q123 0.218 0.188 0.497 !       0.51 eA-3
;
_refine_diff_density_max         1.077
_refine_diff_density_min         -0.922
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     818
_refine_ls_number_reflns         14003
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0632
_refine_ls_R_factor_gt           0.0464
_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^)+(0.0418P)^2^+2.3551P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1022
_refine_ls_wR_factor_ref         0.1102
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11028
_reflns_number_total             14003
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt05010d2.cif
_cod_data_source_block           1884827
_cod_database_code               7700104
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.872
_shelx_estimated_absorpt_t_max   0.902
_shelx_res_checksum              53086
_platon_squeeze_void_probe_radius 1.20