Control of the spin state by charge and ligand substitution: two-step spin crossover behaviour in a novel neutral iron(ii) complex.
Seredyuk, Maksym; Znovjyak, Kateryna O.; Kusz, Joachim; Nowak, Maria; Muñoz, M Carmen; Real, Jose Antonio; Dalton transactions (Cambridge, England : 2003) 43 (2014) 16387–16394; doi:10.1039/c4dt01885k

data_7032075
_publ_section_title
;
 Control of the spin state by charge and ligand substitution: two-step
 spin crossover behaviour in a novel neutral iron(ii) complex.
;
_journal_issue                   43
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              16387
_journal_page_last               16394
_journal_paper_doi               10.1039/c4dt01885k
_journal_volume                  43
_journal_year                    2014
_chemical_formula_moiety
;
C38 H22 Fe N8, 2(C H Cl3), H2 O
;
_chemical_formula_sum            'C40 H26 Cl6 Fe N8 O'
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_space_group_IT_number           14
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_symmetry_space_group_name_Hall  '-P 2yn'
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_audit_creation_method           SHELXL-97
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_cell_angle_beta                 92.489(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
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_cell_length_b                   22.3803(5)
_cell_length_c                   13.5727(3)
_cell_measurement_reflns_used    17941
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_cell_measurement_theta_min      2.4580
_cell_volume                     3793.10(13)
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;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 
;
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 
;
_computing_molecular_graphics
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Mercury (Macrae et al., 2006), Diamond (Brandenburg, 2007)
;
_computing_publication_material  'publcif (Westrip, 2010)'
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_diffrn_ambient_temperature      100(1)
_diffrn_detector_area_resol_mean 10.4498
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type
;
SuperNova diffractometer (Agilent Technologies) with Atlas detector
;
_diffrn_measurement_method       '\w scans'
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_diffrn_reflns_limit_k_max       25
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_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            25830
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;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28c 
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.582
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       polyhedron
_exptl_crystal_F_000             1832
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.816
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_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
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_refine_ls_number_reflns         6702
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0551
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_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0685P)^2^+10.6676P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1297
_refine_ls_wR_factor_ref         0.1349
_reflns_number_gt                6031
_reflns_number_total             6702
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt01885k1.cif
_cod_data_source_block           100k_compound2
_cod_depositor_comments
'Adding full bibliography for 7032074--7032079.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7032075