Pressure dependence of spin canting in ammonium metal formate antiferromagnets.
Collings, Ines E.; Manna, Rudra Sekhar; Tsirlin, Alexander A.; Bykov, Maxim; Bykova, Elena; Hanfland, Michael; Gegenwart, Philipp; van Smaalen, Sander; Dubrovinsky, Leonid; Dubrovinskaia, Natalia; Physical chemistry chemical physics : PCCP 20 (2018) 24465–24476; doi:10.1039/c8cp03761b

data_7231429
_publ_section_title
;
 Pressure dependence of spin canting in ammonium metal formate
 antiferromagnets.
;
_journal_issue                   37
_journal_name_full               'Physical chemistry chemical physics : PCCP'
_journal_page_first              24465
_journal_page_last               24476
_journal_paper_doi               10.1039/c8cp03761b
_journal_volume                  20
_journal_year                    2018
_chemical_formula_moiety         'C6 H6 Fe2 O12, N2 H8'
_chemical_formula_sum            'C6 H14 Fe2 N2 O12'
_chemical_formula_weight         417.89
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2018-08-09 deposited with the CCDC.
2018-08-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.05(5)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.558(6)
_cell_length_b                   6.9977(19)
_cell_length_c                   13.697(4)
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_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      8.4640
_cell_measurement_theta_min      1.7310
_cell_volume                     628.6(6)
_computing_cell_refinement       'CrysAlisPro (Agilent Technologies, 2013)'
_computing_data_reduction        'CrysAlisPro (Agilent Technologies, 2013)'
_computing_molecular_graphics    'SHELXLE-2011 (Huebschle, 2011)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT-2015 (Sheldrick, 2015)'
_diffrn_ambient_pressure         '2.8 GPa'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.686
_diffrn_measured_fraction_theta_max 0.686
_diffrn_measurement_device_type  'P02.2 beamline, DESY'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.29464
_diffrn_reflns_av_unetI/netI     0.1312
_diffrn_reflns_Laue_measured_fraction_full 0.686
_diffrn_reflns_Laue_measured_fraction_max 0.686
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            984
_diffrn_reflns_point_group_measured_fraction_full 0.660
_diffrn_reflns_point_group_measured_fraction_max 0.660
_diffrn_reflns_theta_full        8.463
_diffrn_reflns_theta_max         8.463
_diffrn_reflns_theta_min         1.725
_diffrn_source                   synchrotron
_exptl_absorpt_coefficient_mu    0.224
_exptl_absorpt_correction_T_max  1.792
_exptl_absorpt_correction_T_min  0.680
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.208
_exptl_crystal_description       block
_exptl_crystal_F_000             408
_exptl_crystal_size_max          0.030
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.995
_refine_diff_density_min         -1.006
_refine_diff_density_rms         0.193
_refine_ls_abs_structure_details
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   1.8(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.311
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     71
_refine_ls_number_reflns         984
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.310
_refine_ls_R_factor_all          0.1675
_refine_ls_R_factor_gt           0.0883
_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^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2026
_refine_ls_wR_factor_ref         0.2461
_reflns_Friedel_coverage         0.739
_reflns_Friedel_fraction_full    0.628
_reflns_Friedel_fraction_max     0.628
_reflns_number_gt                504
_reflns_number_total             984
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8cp03761b2.cif
_cod_data_source_block           AFeF_c3_p01
_cod_depositor_comments
'Adding full bibliography for 7231402--7231432.cif.'
_cod_original_cell_volume        628.5(6)
_cod_database_code               7231429
_shelx_shelxl_version_number     2016/6
_shelx_res_checksum              19426