#------------------------------------------------------------------------------
#$Date: 2019-11-17 14:32:33 +0100 (dom 17 de nov de 2019) $
#$Revision: 230902 $
#$URL: svn://www.crystallography.net/cod/cif/7/23/14/7231422.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7231422
loop_
_publ_author_name
'Collings, Ines E.'
'Manna, Rudra Sekhar'
'Tsirlin, Alexander A.'
'Bykov, Maxim'
'Bykova, Elena'
'Hanfland, Michael'
'Gegenwart, Philipp'
'van Smaalen, Sander'
'Dubrovinsky, Leonid'
'Dubrovinskaia, Natalia'
_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         'C3 H3 Fe O6, N H4'
_chemical_formula_sum            'C3 H7 Fe N O6'
_chemical_formula_weight         208.9
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_audit_creation_method           'Jana2006 Version : 25/10/2015'
_audit_update_record
;
2018-08-09 deposited with the CCDC.
2018-08-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 117.39(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.8121(17)
_cell_length_b                   8.3238(9)
_cell_length_c                   7.3916(17)
_cell_measurement_reflns_used    239
_cell_measurement_temperature    293
_cell_measurement_theta_max      14.48
_cell_measurement_theta_min      1.95
_cell_volume                     372.14(17)
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_diffrn_ambient_pressure         '0.59 GPa'
_diffrn_ambient_temperature      293
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.94
_diffrn_measured_fraction_theta_max 0.6
_diffrn_measurement_device       'ID15B beamline, ESRF'
_diffrn_measurement_device_type
'esperanto-CrysAlisPro-abstract goniometer imported esperanto images'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_specimen_support 'diamond-anvil cell'
_diffrn_radiation_monochromator  synchrotron
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         synchrotron
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.41111
_diffrn_reflns_av_R_equivalents  0.0235
_diffrn_reflns_av_unetI/netI     0.0411
_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       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            4649
_diffrn_reflns_theta_full        11.77
_diffrn_reflns_theta_max         20.35
_diffrn_reflns_theta_min         1.95
_diffrn_source                   synchrotron
_exptl_absorpt_coefficient_mu    0.425
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.921
_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    1.8646
_exptl_crystal_description       block
_exptl_crystal_F_000             204
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.050
_refine_ls_abs_structure_details
'  1176 of Friedel pairs used in the refinement'
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    3.24
_refine_ls_goodness_of_fit_ref   2.92
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_constraints    49
_refine_ls_number_parameters     69
_refine_ls_number_reflns         4649
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0925
_refine_ls_R_factor_gt           0.0781
_refine_ls_shift/su_max          0.0288
_refine_ls_shift/su_mean         0.0026
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/(σ²(F)+0.0001F²)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0960
_refine_ls_wR_factor_ref         0.0989
_reflns_number_gt                3566
_reflns_number_total             4649
_reflns_threshold_expression     I>3σ(I)
_cod_data_source_file            c8cp03761b2.cif
_cod_data_source_block           AFeF_c4_p05
_cod_depositor_comments
;
The following automatic conversions were performed:

'_diffrn_radiation_probe' value 'X-ray' changed to 'x-ray' according
to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7231402--7231432.cif.
;
_cod_original_formula_sum        'C3 H7 Fe1 N1 O6'
_cod_database_code               7231422
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y+1/2,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_site_symmetry_multiplicity
_atom_site_occupancy
_atom_site_calc_flag
Fe1 Fe 0.66119(14) 0.24965(11) 0.32236(11) Uani 0.0336(3) 2 1 d
O1 O 0.8876(8) 0.1065(5) 0.5664(6) Uani 0.0456(13) 2 1 d
O2 O 0.6099(8) 0.6075(5) 0.7033(7) Uani 0.0468(14) 2 1 d
O3 O 0.6994(8) 0.1030(5) 0.1058(6) Uani 0.0440(14) 2 1 d
O4 O 0.9053(8) 0.3922(5) 0.2959(7) Uani 0.0456(13) 2 1 d
O5 O 0.6838(8) 0.3937(5) 0.5677(6) Uani 0.0468(14) 2 1 d
O6 O 0.4059(7) 0.3981(6) 0.1048(6) Uani 0.0440(14) 2 1 d
C1 C 1.0363(12) 0.4751(7) 0.4417(10) Uani 0.0456(13) 2 1 d
C2 C 0.5988(12) 0.5273(7) 0.5582(10) Uani 0.0468(14) 2 1 d
C3 C 0.4334(12) 0.4993(8) 0.0004(12) Uani 0.0440(14) 2 1 d
N1 N -0.0247(9) 0.2488(11) -0.0480(8) Uani 0.052(2) 2 1 d
H1c1 H 1.082648 0.431102 0.575302 Uiso 0.0547 2 1 d
H1c2 H 0.516194 0.572888 0.424841 Uiso 0.0561 2 1 d
H1c3 H 0.573738 0.498173 0.00145 Uiso 0.0528 2 1 d
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C -0.0001 0.0005 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
H 0.0000 0.0000 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
Fe 0.1967 0.3056 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
N 0.0006 0.0010 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
O 0.0018 0.0018 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
1 0.138(3) 1 0 0 0 1 0 0 0 1
2 0.1962(13) 1 0 0 0 -1 0 0.848 0 -1
3 0.1690(12) -0.0513 0 -1.0583 0 1 0 0.8989 0 -0.9487
4 0.1883(12) -0.9487 0 1.0583 0 -1 0 0.0944 0 0.9487
5 0.1057(9) -0.9487 0 1.0583 0 1 0 -0.8989 0 -0.0513
6 0.2025(14) -0.0513 0 -1.0583 0 -1 0 -0.9424 0 0.0513
