#------------------------------------------------------------------------------
#$Date: 2019-11-17 15:32:33 +0200 (Sun, 17 Nov 2019) $
#$Revision: 230902 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/14/7231425.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_7231425
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 Mn O6, N H4'
_chemical_formula_sum            'C3 H7 Mn N O6'
_chemical_formula_weight         208
_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                 116.87(5)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.741(3)
_cell_length_b                   8.486(3)
_cell_length_c                   7.440(3)
_cell_measurement_reflns_used    174
_cell_measurement_temperature    293
_cell_measurement_theta_max      13.03
_cell_measurement_theta_min      1.78
_cell_volume                     379.6(3)
_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         '0.45 GPa'
_diffrn_ambient_temperature      293
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.94
_diffrn_measured_fraction_theta_max 0.93
_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  0.033
_diffrn_reflns_av_unetI/netI     0.0459
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            3084
_diffrn_reflns_theta_full        12.75
_diffrn_reflns_theta_max         13.21
_diffrn_reflns_theta_min         1.77
_diffrn_source                   synchrotron
_exptl_absorpt_coefficient_mu    0.369
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.923
_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    1.8198
_exptl_crystal_description       block
_exptl_crystal_F_000             202
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.33
_refine_diff_density_min         -0.31
_refine_ls_abs_structure_details
'  547 of Friedel pairs used in the refinement'
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    2.58
_refine_ls_goodness_of_fit_ref   2.36
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_constraints    31
_refine_ls_number_parameters     86
_refine_ls_number_reflns         2531
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0816
_refine_ls_R_factor_gt           0.0660
_refine_ls_shift/su_max          0.0364
_refine_ls_shift/su_mean         0.0033
_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          0.0759
_refine_ls_wR_factor_ref         0.0792
_reflns_number_gt                1961
_reflns_number_total             2531
_reflns_threshold_expression     I>3σ(I)
_cod_data_source_file            c8cp03761b2.cif
_cod_data_source_block           AMnF_c1_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 Mn1 N1 O6'
_cod_database_code               7231425
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
Mn1 Mn 0.6622(2) 0.25 0.32421(13) Uani 0.0410(5) 2 1 d
O1 O 0.8806(10) 0.1018(8) 0.5720(7) Uani 0.055(3) 2 1 d
O2 O 0.3756(10) 0.1108(8) 0.2922(8) Uani 0.053(3) 2 1 d
O3 O 0.7023(10) 0.1013(8) 0.1037(7) Uani 0.053(3) 2 1 d
O4 O 0.9172(10) 0.3867(8) 0.2944(8) Uani 0.053(3) 2 1 d
O5 O 0.6903(10) 0.3975(8) 0.5720(7) Uani 0.055(3) 2 1 d
O6 O 0.4013(9) 0.3966(8) 0.1028(7) Uani 0.052(2) 2 1 d
C1 C 0.9435(16) -0.0330(11) 0.5666(13) Uani 0.055(3) 2 1 d
C2 C 0.6176(15) 0.5326(11) 0.5625(12) Uani 0.055(3) 2 1 d
C3 C 0.4317(16) 0.4984(12) -0.0016(14) Uani 0.052(2) 2 1 d
N1 N -0.0222(10) 0.2517(13) -0.0476(8) Uani 0.052(3) 2 1 d
H1c1 H 0.875497 -0.083206 0.436996 Uiso 0.0665 2 1 d
H1c2 H 0.549833 0.581711 0.43222 Uiso 0.0655 2 1 d
H1c3 H 0.573138 0.497524 -0.003528 Uiso 0.0619 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'
Mn 0.1790 0.2615 '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_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
O1 Mn1 O2 . . 90.4(2)
O1 Mn1 O3 . . 92.1(2)
O1 Mn1 O4 . . 97.6(2)
O1 Mn1 O5 . . 81.2(2)
O1 Mn1 O6 . . 169.1(3)
O2 Mn1 O3 . . 90.5(3)
O2 Mn1 O4 . . 169.2(2)
O2 Mn1 O5 . . 97.9(3)
O2 Mn1 O6 . . 81.6(2)
O3 Mn1 O4 . . 81.9(3)
O3 Mn1 O5 . . 169.2(2)
O3 Mn1 O6 . . 95.4(2)
O4 Mn1 O5 . . 90.5(3)
O4 Mn1 O6 . . 91.3(2)
O5 Mn1 O6 . . 92.5(2)
Mn1 O1 C1 . . 128.7(5)
Mn1 O2 C2 . 2_646 120.5(5)
Mn1 O3 C3 . 2_645 124.4(8)
Mn1 O4 C1 . 2_756 123.1(7)
Mn1 O5 C2 . . 127.4(5)
Mn1 O6 C3 . . 124.5(6)
O1 C1 O4 . 2_746 128.9(8)
O1 C1 H1c1 . . 115.56
O4 C1 H1c1 2_746 . 115.56
O2 C2 O5 2_656 . 125.7(8)
O2 C2 H1c2 2_656 . 117.15
O5 C2 H1c2 . . 117.15
O3 C3 O6 2_655 . 126.5(11)
O3 C3 H1c3 2_655 . 116.77
O6 C3 H1c3 . . 116.77
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Mn1 O1 . 2.166(6)
Mn1 O2 . 2.184(7)
Mn1 O3 . 2.181(7)
Mn1 O4 . 2.167(7)
Mn1 O5 . 2.165(6)
Mn1 O6 . 2.176(6)
O1 C1 . 1.227(12)
O2 C2 2_646 1.251(12)
O3 C3 2_645 1.239(11)
O4 C1 2_756 1.240(10)
O5 C2 . 1.236(11)
O6 C3 . 1.240(13)
C1 H1c1 . 0.96
C2 H1c2 . 0.96
C3 H1c3 . 0.96
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 0.153(3) 1 0 0 0 1 0 0 0 1
2 0.1550(14) 1 0 0 0 -1 0 0.819 0 -1
3 0.1419(14) -0.0612 0 -1.0715 0 1 0 0.8796 0 -0.9388
4 0.1282(14) -0.9388 0 1.0715 0 -1 0 0.1107 0 0.9388
5 0.2192(14) -0.9388 0 1.0715 0 1 0 -0.8796 0 -0.0612
6 0.2028(13) -0.0612 0 -1.0715 0 -1 0 -0.9297 0 0.0612
