Effects of mono- or di-fluoro-substitution on spin crossover behavior in a pair of Schiff base-like Fe<sup>II</sup>-coordination polymers.
Luo, Yu; Zhou, Ren-He; Shao, Zhen; Liu, Dan; Lu, Han-Han; Shang, Meng-Jia; Zhao, Liang; Liu, Tao; Meng, Yin-Shan; Dalton transactions (Cambridge, England : 2003) 53 (2024) 14692–14700; doi:10.1039/d4dt01103a

data_7717162
_publ_section_title
;
 Effects of mono- or di-fluoro-substitution on spin crossover behavior in
 a pair of Schiff base-like Fe<sup>II</sup>-coordination polymers.
;
_journal_issue                   35
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              14692
_journal_page_last               14700
_journal_paper_doi               10.1039/d4dt01103a
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C36.15 H30.3 Cl0.3 F4 Fe N4 O6'
_chemical_formula_sum            'C36.15 H30.3 Cl0.3 F4 Fe N4 O6'
_chemical_formula_weight         759.23
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2024-07-18
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-07-22 deposited with the CCDC.	2024-07-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.066(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.418(2)
_cell_length_b                   12.9986(18)
_cell_length_c                   17.693(2)
_cell_measurement_reflns_used    9404
_cell_measurement_temperature    120
_cell_measurement_theta_max      27.51
_cell_measurement_theta_min      2.47
_cell_volume                     3501.6(8)
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      120.00
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0499
_diffrn_reflns_av_unetI/netI     0.0304
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            61473
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.583
_diffrn_reflns_theta_min         1.908
_exptl_absorpt_coefficient_mu    0.526
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6247
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1560 before and 0.0636 after correction.
The Ratio of minimum to maximum transmission is 0.8378.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'metallic dark black'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.440
_exptl_crystal_description       needle
_exptl_crystal_F_000             1561
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.552
_refine_diff_density_min         -0.342
_refine_diff_density_rms         0.064
_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     529
_refine_ls_number_reflns         8056
_refine_ls_number_restraints     61
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0487
_refine_ls_R_factor_gt           0.0399
_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^)+(0.0391P)^2^+3.7216P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0950
_refine_ls_wR_factor_ref         0.0994
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6920
_reflns_number_total             8056
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt01103a2.cif
_cod_data_source_block           1-120k
_cod_original_formula_sum        'C36.15 H30.30 Cl0.30 F4 Fe N4 O6'
_cod_database_code               7717162
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.990
_shelx_estimated_absorpt_t_min   0.949
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C31-O8
 1.45 with sigma of 0.02
 C35-C37
 1.54 with sigma of 0.02
 C33-C9
 1.54 with sigma of 0.02
 O8-C35
 1.45 with sigma of 0.02
 O2-C33
 1.45 with sigma of 0.02
 O8-C37
 2.45 with sigma of 0.04
 O2-C9
 2.45 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
O8 \\sim C35 \\sim C37 \\sim O7: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
O7 \\sim O8 \\sim C35 \\sim C37: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
O3 \\sim O2 \\sim C31 \\sim C33 \\sim C9: within 2A with sigma of 0.004 and
sigma for terminal atoms of 0.008 within 2A
Uanis(O8) \\sim Ueq, Uanis(C37) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C37) \\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of 0.004
Uanis(C35) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
4. Others
 Sof(O7)=Sof(O8)=Sof(C35)=Sof(H35A)=Sof(H35B)=Sof(C9)=Sof(H9A)=Sof(H9B)=
 Sof(H9C)=1-FVAR(1)
 Sof(O3)=Sof(O2)=Sof(C33)=Sof(H33A)=Sof(H33B)=Sof(C37)=Sof(H37A)=Sof(H37B)=
 Sof(H37C)=FVAR(1)
 Fixed Sof: Cl39(0.15) Cl2(0.15) C40(0.15) H40A(0.15) H40B(0.15)
5.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C33(H33A,H33B), C35(H35A,H35B), C40(H40A,H40B)
5.b Aromatic/amide H refined with riding coordinates:
 C12(H12), C18(H18), C24(H24), C26(H26), C28(H28), C30(H30), C32(H32),
 C34(H34), C36(H36), C38(H38), C5(H5), C11(H11), C23(H23), C3(H3)
5.c Idealised Me refined as rotating group:
 C27(H27A,H27B,H27C), C7(H7A,H7B,H7C), C17(H17A,H17B,H17C), C37(H37A,H37B,
 H37C), C9(H9A,H9B,H9C)
;
_olex2_submission_special_instructions 'No special instructions were received'