Nonanuclear Spin-Crossover Complex Containing Iron(II) and Iron(III) Based on a 2,6-Bis(pyrazol-1-yl)pyridine Ligand Functionalized with a Carboxylate Group.
Abhervé, Alexandre; Recio-Carretero, María José; López-Jordà, Maurici; Clemente-Juan, Juan Modesto; Canet-Ferrer, Josep; Cantarero, Andrés; Clemente-León, Miguel; Coronado, Eugenio; Inorganic chemistry 55 (2016) 9361–9367; doi:10.1021/acs.inorgchem.6b01508

data_4348670
_publ_section_title
;
 Nonanuclear Spin-Crossover Complex Containing Iron(II) and Iron(III)
 Based on a 2,6-Bis(pyrazol-1-yl)pyridine Ligand Functionalized with a
 Carboxylate Group.
;
_journal_issue                   18
_journal_name_full               'Inorganic chemistry'
_journal_page_first              9361
_journal_page_last               9367
_journal_paper_doi               10.1021/acs.inorgchem.6b01508
_journal_volume                  55
_journal_year                    2016
_chemical_formula_sum            'C162 H138 Cl8 Fe9 N60 O66'
_chemical_formula_weight         4767.57
_space_group_crystal_system      hexagonal
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_space_group_name_H-M_alt        'P 63/m'
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_cell_angle_gamma                120
_cell_formula_units_Z            2
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_cell_length_b                   18.1136(10)
_cell_length_c                   47.919(2)
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_cell_measurement_temperature    250(2)
_cell_measurement_theta_max      19.3230
_cell_measurement_theta_min      3.2440
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_diffrn_ambient_temperature      250(2)
_diffrn_detector_area_resol_mean 16.0267
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_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Sapphire3'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_av_unetI/netI     0.1381
_diffrn_reflns_Laue_measured_fraction_full 0.998
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_diffrn_reflns_limit_k_min       -22
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_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.427
_diffrn_reflns_theta_min         2.862
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.618
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.51674
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.163
_exptl_crystal_description       prism
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_exptl_crystal_size_max          0.250
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_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
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_refine_ls_number_reflns         9391
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.929
_refine_ls_R_factor_all          0.1820
_refine_ls_R_factor_gt           0.0891
_refine_ls_shift/su_max          0.113
_refine_ls_shift/su_mean         0.017
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2543
_refine_ls_wR_factor_ref         0.3268
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4286
_reflns_number_total             9391
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic6b01508_si_002.cif
_cod_data_source_block           shelx
_cod_original_cell_volume        13616.1(16)
_cod_database_code               4348670
_shelx_estimated_absorpt_t_min   0.861
_shelx_estimated_absorpt_t_max   0.976
_shelxl_version_number           2013-4
_shelx_res_checksum              42885
_shelx_hkl_checksum              61806
_shelx_fab_checksum              38966