Unravelling the spin-state of solvated [Fe(bpp)<sub>2</sub>]<sup>2+</sup> spin-crossover complexes: structure-function relationship.
Giménez-López, Maria Del Carmen; Clemente-León, Miguel; Giménez-Saiz, Carlos; Dalton transactions (Cambridge, England : 2003) 47 (2018) 10453–10462; doi:10.1039/c8dt01269e

data_7046228
_publ_section_title
;
 Unravelling the spin-state of solvated [Fe(bpp)<sub>2</sub>]<sup>2+</sup>
 spin-crossover complexes: structure-function relationship.
;
_journal_issue                   31
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10453
_journal_page_last               10462
_journal_paper_doi               10.1039/c8dt01269e
_journal_volume                  47
_journal_year                    2018
_chemical_formula_sum            'C78 H80 Cr2 Fe3 N42 O13'
_chemical_formula_weight         2085.39
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2016/4
_audit_update_record
;
2018-04-27 deposited with the CCDC.
2018-04-30 downloaded from the CCDC.
;
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_cell_volume                     9885.6(3)
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_computing_data_reduction
;
HKL Denzo and Scalepack (Otwinowski & Minor 1997)
;
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
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_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0515
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_diffrn_reflns_number            20859
_diffrn_reflns_point_group_measured_fraction_full 0.999
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_diffrn_source                   'fine-focus sealed tube'
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
multi-scan from symmetry-related measurements 
 Sortav (Blessing 1995)
;
_exptl_crystal_colour            red
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_exptl_crystal_preparation       'Magnetic properties'
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_refine_ls_number_reflns         11307
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.872
_refine_ls_R_factor_all          0.1135
_refine_ls_R_factor_gt           0.0530
_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^)+(0.1187P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1551
_refine_ls_wR_factor_ref         0.1825
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6211
_reflns_number_total             11307
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt01269e2.cif
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_cod_depositor_comments
'Adding full bibliography for 7046227--7046228.cif.'
_cod_database_code               7046228
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_shelx_res_checksum              73548