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_7717163
_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 H30 F4 Fe N4 O6'
_chemical_formula_sum            'C36 H30 F4 Fe N4 O6'
_chemical_formula_weight         746.49
_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                 95.284(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.877(2)
_cell_length_b                   13.1330(16)
_cell_length_c                   17.844(2)
_cell_measurement_reflns_used    9243
_cell_measurement_temperature    300
_cell_measurement_theta_max      27.519
_cell_measurement_theta_min      2.576
_cell_volume                     3704.9(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 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      300.00
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker Apex-II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0618
_diffrn_reflns_av_unetI/netI     0.0339
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            78147
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.576
_diffrn_reflns_theta_min         2.260
_exptl_absorpt_coefficient_mu    0.475
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6108
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1589 before and 0.0896 after correction.
The Ratio of minimum to maximum transmission is 0.8192.
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    1.338
_exptl_crystal_description       needle
_exptl_crystal_F_000             1536
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.959
_refine_diff_density_min         -0.386
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     540
_refine_ls_number_reflns         8437
_refine_ls_number_restraints     50
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0849
_refine_ls_R_factor_gt           0.0608
_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^)+(0.1027P)^2^+2.8057P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1752
_refine_ls_wR_factor_ref         0.1937
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6186
_reflns_number_total             8437
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt01103a2.cif
_cod_data_source_block           1-300k
_cod_original_cell_volume        3705.0(8)
_cod_database_code               7717163
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.991
_shelx_estimated_absorpt_t_min   0.954
_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
 C2-C1
 1.54 with sigma of 0.01
 O8-C1
 1.45 with sigma of 0.02
 O10-C19 = O12-C37
 1.45 with sigma of 0.01
 C39-C37 = C38-C19
 1.54 with sigma of 0.01
 C20-O6
 2.45 with sigma of 0.04
 C39-O12
 2.45 with sigma of 0.01
 C2-O8
 2.45 with sigma of 0.04
 C38-O10
 2.45 with sigma of 0.01
 O6-C18 \\sim O8-C18
 with sigma of 0.01
 O7-C18 \\sim O9-C18
 with sigma of 0.01
 O6-C41 \\sim O8-C1
 with sigma of 0.01
 C2-C1 \\sim C41-C20
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
O6 \\sim C41: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
within 2A
C20 \\sim C41: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
C1 \\sim C2: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
within 2A
Uanis(O7) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C19) \\sim Ueq, Uanis(C38) \\sim Ueq: with sigma of 0.05 and sigma for
terminal atoms of 0.1
4. Others
 Sof(O8)=Sof(O9)=Sof(C1)=Sof(H1A)=Sof(H1B)=Sof(C2)=Sof(H2A)=Sof(H2B)=Sof(H2C)=
 1-FVAR(1)
 Sof(O7)=Sof(O6)=Sof(C20)=Sof(H20A)=Sof(H20B)=Sof(H20C)=Sof(C41)=Sof(H41A)=
 Sof(H41B)=FVAR(1)
 Sof(O10)=Sof(O5)=Sof(C19)=Sof(H19A)=Sof(H19B)=Sof(C38)=Sof(H38A)=Sof(H38B)=
 Sof(H38C)=1-FVAR(2)
 Sof(O11)=Sof(O12)=Sof(C37)=Sof(H37A)=Sof(H37B)=Sof(C39)=Sof(H39A)=Sof(H39B)=
 Sof(H39C)=FVAR(2)
5.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C41(H41A,H41B), C37(H37A,H37B), C19(H19A,H19B)
5.b Aromatic/amide H refined with riding coordinates:
 C35(H35), C36(H36), C28(H28), C33(H33), C12(H12), C29(H29), C21(H21), C9(H9),
 C34(H34), C7(H7), C24(H24), C22(H22), C14(H14), C23(H23)
5.c Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C17(H17A,H17B,H17C), C2(H2A,H2B,H2C), C20(H20A,H20B,H20C),
 C39(H39A,H39B,H39C), C38(H38A,H38B,H38C)
;
_olex2_submission_special_instructions 'No special instructions were received'