A Synthetically Tunable System To Control MLCT Excited-State Lifetimes and Spin States in Iron(II) Polypyridines.
Fatur, Steven M.; Shepard, Samuel G.; Higgins, Robert F.; Shores, Matthew P.; Damrauer, Niels H.; Journal of the American Chemical Society 139 (2017) 4493–4505; doi:10.1021/jacs.7b00700

data_4125864
_publ_section_title
;
 A Synthetically Tunable System To Control MLCT Excited-State Lifetimes
 and Spin States in Iron(II) Polypyridines.
;
_journal_issue                   12
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              4493
_journal_page_last               4505
_journal_paper_doi               10.1021/jacs.7b00700
_journal_volume                  139
_journal_year                    2017
_chemical_formula_moiety         'C30 H18 Cl4 Fe N6, 2(B F4), C7 H5 N'
_chemical_formula_sum            'C37 H23 B2 Cl4 F8 Fe N7'
_chemical_formula_weight         936.89
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_Hall           'C 2y'
_space_group_name_H-M_alt        'C 1 2 1'
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2016-10-06
_audit_creation_method
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_cell_angle_alpha                90
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_cell_length_a                   17.1024(10)
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_cell_length_c                   23.0504(13)
_cell_measurement_reflns_used    9886
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      28.29
_cell_measurement_theta_min      3.10
_cell_volume                     8028.0(8)
_computing_cell_refinement       'Bruker APEX 3'
_computing_data_collection       'Bruker APEX 3'
_computing_data_reduction        'SAINT (Bruker AXS, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      120.06
_diffrn_measured_fraction_theta_full 0.998
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_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  0.0420
_diffrn_reflns_av_unetI/netI     0.0388
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
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_diffrn_reflns_limit_l_min       -30
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_diffrn_reflns_point_group_measured_fraction_full 0.999
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_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         27.877
_diffrn_reflns_theta_min         2.411
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.718
_exptl_absorpt_correction_T_max  0.7457
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0612 before and 0.0579 after correction.
The Ratio of minimum to maximum transmission is 0.9544.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.550
_exptl_crystal_description       block
_exptl_crystal_F_000             3760
_exptl_crystal_size_max          0.183
_exptl_crystal_size_mid          0.176
_exptl_crystal_size_min          0.160
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_refine_diff_density_rms         0.059
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.159(14)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1064
_refine_ls_number_reflns         19071
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0534
_refine_ls_R_factor_gt           0.0380
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0349P)^2^+9.0781P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0782
_refine_ls_wR_factor_ref         0.0842
_reflns_Friedel_coverage         0.947
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                15997
_reflns_number_total             19071
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja7b00700_si_004.cif
_cod_data_source_block           fedctpy2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-Scan' changed to
'multi-scan' according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 4125861--4125864.cif.
;
_cod_database_code               4125864
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.841(14) 0.159(14)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
3.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C7(H7), C8(H8), C9(H9), C12(H12), C13(H13), C14(H14),
 C17(H17), C18(H18), C19(H19), C22(H22), C23(H23), C24(H24), C27(H27), C28(H28),
  C29(H29), C2'(H2'), C3'(H3'), C4'(H4'), C7'(H7'), C8'(H8'), C9'(H9'),
 C12'(H12'), C13'(H13'), C14'(H14'), C17'(H17'), C18'(H18'), C19'(H19'),
 C22'(H22'), C23'(H23'), C24'(H24'), C27'(H27'), C28'(H28'), C29'(H29'),
 C3S(H3S), C4S(H4S), C5S(H5S), C6S(H6S), C7S(H7S), C10S(H10S), C11S(H11S),
 C12S(H12S), C13S(H13S), C14S(H14S)
;
_shelx_res_checksum              39340
_shelx_hkl_checksum              40200
_shelx_shelxl_version_number     2016/4
_olex2_submission_special_instructions 'No special instructions were received'