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_4345100
_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 Fe Mn N O12'
_chemical_formula_weight         426.98
_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
_cell_formula_units_Z            2
_cell_length_a                   8.26740(10)
_cell_length_b                   8.26740(10)
_cell_length_c                   13.8761(2)
_cell_measurement_reflns_used    4858
_cell_measurement_temperature    105(2)
_cell_measurement_theta_max      32.3000
_cell_measurement_theta_min      2.7140
_cell_volume                     821.365(18)
_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)'
_computing_publication_material  'WINGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      105(2)
_diffrn_measured_fraction_theta_full 0.928
_diffrn_measured_fraction_theta_max 0.943
_diffrn_measurement_device_type  'CRISTAL beamline, SOLEIL synchrotron'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.66951
_diffrn_reflns_av_R_equivalents  0.0799
_diffrn_reflns_av_unetI/netI     0.0320
_diffrn_reflns_Laue_measured_fraction_full 0.928
_diffrn_reflns_Laue_measured_fraction_max 0.943
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            10420
_diffrn_reflns_point_group_measured_fraction_full 0.928
_diffrn_reflns_point_group_measured_fraction_max 0.943
_diffrn_reflns_theta_full        23.685
_diffrn_reflns_theta_max         32.472
_diffrn_reflns_theta_min         2.766
_diffrn_source                   synchrotron
_exptl_absorpt_coefficient_mu    1.440
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.64194
_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            dark-yellow
_exptl_crystal_density_diffrn    1.726
_exptl_crystal_description       prism
_exptl_crystal_F_000             432
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.809
_refine_diff_density_min         -0.563
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.133
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_parameters     41
_refine_ls_number_reflns         1126
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.133
_refine_ls_R_factor_all          0.0550
_refine_ls_R_factor_gt           0.0504
_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^)+(0.0842P)^2^+0.5985P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1502
_refine_ls_wR_factor_ref         0.1595
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1018
_reflns_number_total             1126
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            FeMn_105K.cif
_cod_data_source_block           shelx
_cod_original_cell_volume        821.36(2)
_cod_database_code               4345100
_shelxl_version_number           2014-3
_shelx_res_checksum              41165
_shelx_hkl_checksum              93515