Magnetic Structures of Heterometallic M(II)-M(III) Formate Compounds.
Mazzuca, Lidia; Cañadillas-Delgado, Laura; Rodríguez-Velamazán, J Alberto; Fabelo, Oscar; Scarrozza, Marco; Stroppa, Alessandro; Picozzi, Silvia; Zhao, Jiong-Peng; Bu, Xian-He; Rodríguez-Carvajal, Juan; Inorganic chemistry 56 (2017) 197–207; doi:10.1021/acs.inorgchem.6b01866

data_4345108
_publ_section_title
;
 Magnetic Structures of Heterometallic M(II)-M(III) Formate Compounds.
;
_journal_issue                   1
_journal_name_full               'Inorganic chemistry'
_journal_page_first              197
_journal_page_last               207
_journal_paper_doi               10.1021/acs.inorgchem.6b01866
_journal_volume                  56
_journal_year                    2017
_chemical_formula_sum            'C8 H14 Co Fe N O12'
_chemical_formula_weight         430.97
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      trigonal
_space_group_IT_number           163
_space_group_name_Hall           '-P 3 2c'
_space_group_name_H-M_alt        'P -3 1 c'
_symmetry_space_group_name_Hall  '-P 3 2c'
_symmetry_space_group_name_H-M   'P -3 1 c'
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_cell_angle_gamma                120
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_cell_length_c                   13.6791(2)
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_cell_measurement_temperature    65(2)
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_computing_cell_refinement       'CrysAlis PRO software program'
_computing_data_collection       'CrysAlis PRO software program'
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_computing_molecular_graphics    'Mercury (McRae, 2006)'
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_diffrn_measured_fraction_theta_full 0.789
_diffrn_measured_fraction_theta_max 0.850
_diffrn_measurement_device_type  'CRISTAL beamline, SOLEIL synchrotron'
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_diffrn_radiation_wavelength     0.66951
_diffrn_reflns_av_R_equivalents  0.0407
_diffrn_reflns_av_unetI/netI     0.0172
_diffrn_reflns_Laue_measured_fraction_full 0.789
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_diffrn_reflns_theta_min         5.579
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_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.88813
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_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
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_exptl_crystal_description       prism
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_exptl_crystal_size_min          0.06
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_refine_ls_number_reflns         991
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.227
_refine_ls_R_factor_all          0.0301
_refine_ls_R_factor_gt           0.0295
_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^)+(0.0609P)^2^+0.1936P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_number_total             991
_reflns_threshold_expression     'I > 2\s(I)'
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