Magnetic, optical and phonon properties of novel heterometallic formates [NH3CH2CH2OH][MIIIMII(HCOO)6] (MIII = Fe, Cr; MII = Mn, Ni, Co)
Mączka, Mirosław; Janczak, Jan; Hermanowicz, Krzysztof; Pikul, Adam; Hanuza, Jerzy; Journal of Solid State Chemistry 260 (2018) 7–15; doi:10.1016/j.jssc.2017.12.017

data_1561144
_publ_section_title
;
 Magnetic, optical and phonon properties of novel
 heterometallic&#x00A0;formates [NH3CH2CH2OH][MIIIMII(HCOO)6] (MIII = Fe,
 Cr; MII = Mn, Ni, Co)
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              7
_journal_page_last               15
_journal_paper_doi               10.1016/j.jssc.2017.12.017
_journal_volume                  260
_journal_year                    2018
_chemical_formula_moiety         'C6 H6 Cr Mn O12, C2 H8 N O'
_chemical_formula_sum            'C8 H14 Cr Mn N O13'
_chemical_formula_weight         439.14
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   8.2876(5)
_cell_length_b                   8.2876(5)
_cell_length_c                   14.1138(8)
_cell_measurement_reflns_used    2788
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      29.1400
_cell_measurement_theta_min      2.8940
_cell_volume                     839.52(9)
_computing_cell_refinement
;
CrysAlis Red 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
;
_computing_data_collection
;
CrysAlis CCD 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
;
_computing_data_reduction
;
CrysAlis Red 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
;
_computing_molecular_graphics
;
Brandenburg & Putz (2006). Diamond 3.0. Crystal and Molecular
Structure Visualisation, University of Bonn, Germany
;
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 10.6249
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.937
_diffrn_measurement_device_type  'KUMA KM-4 with CCD detector'
_diffrn_measurement_method       \w-scan
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0296
_diffrn_reflns_av_unetI/netI     0.0216
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.937
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            5951
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.937
_diffrn_reflns_theta_full        27.500
_diffrn_reflns_theta_max         29.398
_diffrn_reflns_theta_min         2.838
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    1.463
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.95445
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.737
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             444
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.391
_refine_diff_density_min         -0.515
_refine_diff_density_rms         0.065
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     52
_refine_ls_number_reflns         738
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.0436
_refine_ls_R_factor_gt           0.0327
_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^)+(0.0342P)^2^+1.1677P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0745
_refine_ls_wR_factor_ref         0.0811
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                614
_reflns_number_total             738
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            crmnrt.cif
_cod_data_source_block           crmnrt
_cod_original_cell_volume        839.52(11)
_cod_database_code               1561144
_shelx_estimated_absorpt_t_min   0.779
_shelx_estimated_absorpt_t_max   0.810
_exptl_absorpt_special_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_shelx_res_checksum              15886
_shelx_hkl_checksum              10350