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_4345113
_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'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
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_cell_length_a                   8.21140(10)
_cell_length_b                   8.21140(10)
_cell_length_c                   13.6951(3)
_cell_measurement_reflns_used    6336
_cell_measurement_temperature    105(2)
_cell_measurement_theta_max      32.2850
_cell_measurement_theta_min      4.8870
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_computing_cell_refinement       'CrysAlis PRO software program'
_computing_data_collection       'CrysAlis PRO software program'
_computing_data_reduction        'CrysAlis PRO software program'
_computing_molecular_graphics    'Mercury (McRae, 2006)'
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_computing_structure_solution    'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      105(2)
_diffrn_measured_fraction_theta_full 0.815
_diffrn_measured_fraction_theta_max 0.864
_diffrn_measurement_device_type  'CRISTAL beamline, SOLEIL synchrotron'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.66951
_diffrn_reflns_av_R_equivalents  0.0789
_diffrn_reflns_av_unetI/netI     0.0309
_diffrn_reflns_Laue_measured_fraction_full 0.815
_diffrn_reflns_Laue_measured_fraction_max 0.864
_diffrn_reflns_limit_h_max       12
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_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
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_diffrn_reflns_point_group_measured_fraction_full 0.815
_diffrn_reflns_point_group_measured_fraction_max 0.864
_diffrn_reflns_theta_full        23.685
_diffrn_reflns_theta_max         32.464
_diffrn_reflns_theta_min         5.582
_diffrn_source                   synchrotron
_exptl_absorpt_coefficient_mu    1.617
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.90739
_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    1.790
_exptl_crystal_description       prism
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_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.664
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_refine_diff_density_rms         0.110
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         1008
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.228
_refine_ls_R_factor_all          0.0462
_refine_ls_R_factor_gt           0.0432
_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^)+(0.1013P)^2^+0.2666P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1389
_refine_ls_wR_factor_ref         0.1600
_reflns_Friedel_coverage         0.000
_reflns_number_gt                966
_reflns_number_total             1008
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            FeCo_105K.cif
_cod_data_source_block           shelx
_cod_original_cell_volume        799.71(3)
_cod_database_code               4345113
_shelxl_version_number           2014-3
_shelx_res_checksum              93434
_shelx_hkl_checksum              3032