#------------------------------------------------------------------------------
#$Date: 2019-11-17 15:32:33 +0200 (Sun, 17 Nov 2019) $
#$Revision: 230902 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/14/7231411.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_7231411
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 Ni O6, N H4'
_chemical_formula_sum            'C3 H7 N Ni O6'
_chemical_formula_weight         211.8
_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                 116.12(5)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.426(3)
_cell_length_b                   8.0477(10)
_cell_length_c                   7.255(3)
_cell_measurement_reflns_used    119
_cell_measurement_temperature    293
_cell_measurement_theta_max      12.58
_cell_measurement_theta_min      2.05
_cell_volume                     336.9(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         '2.02 GPa'
_diffrn_ambient_temperature      293
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.9
_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     0.41128
_diffrn_reflns_av_R_equivalents  0.0351
_diffrn_reflns_av_unetI/netI     0.0594
_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            2736
_diffrn_reflns_theta_full        11.94
_diffrn_reflns_theta_max         13.47
_diffrn_reflns_theta_min         1.85
_diffrn_source                   synchrotron
_exptl_absorpt_coefficient_mu    0.634
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.795
_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            green
_exptl_crystal_density_diffrn    2.0878
_exptl_crystal_description       'hexagonal bipyramid'
_exptl_crystal_F_000             208
_exptl_crystal_size_max          0.075
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.050
_refine_ls_abs_structure_details
'  736 of Friedel pairs used in the refinement'
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    2.69
_refine_ls_goodness_of_fit_ref   2.35
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_constraints    49
_refine_ls_number_parameters     69
_refine_ls_number_reflns         2736
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1050
_refine_ls_R_factor_gt           0.0853
_refine_ls_shift/su_max          0.0433
_refine_ls_shift/su_mean         0.0042
_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          0.0945
_refine_ls_wR_factor_ref         0.0997
_reflns_number_gt                1880
_reflns_number_total             2736
_reflns_threshold_expression     I>3σ(I)
_cod_data_source_file            c8cp03761b2.cif
_cod_data_source_block           ANiF_c2_p10
_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 N1 Ni1 O6'
_cod_database_code               7231411
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
Ni1 Ni 0.6607(3) 0.2536(2) 0.31888(19) Uani 0.0644(7) 2 1 d
N1 N 0.9785(14) 0.253(2) 0.9477(12) Uani 0.064(4) 2 1 d
O1 O 0.4058(14) 0.3986(11) 0.1074(11) Uani 0.073(3) 2 1 d
O2 O 0.6768(16) 0.3940(10) 0.5573(12) Uani 0.076(3) 2 1 d
C3 C 0.951(2) -0.0260(15) 0.553(2) Uani 0.076(3) 2 1 d
O4 O 0.7004(16) 0.1081(11) 0.1082(11) Uani 0.073(3) 2 1 d
O5 O 0.3836(16) 0.1156(11) 0.2934(13) Uani 0.076(3) 2 1 d
C2 C 0.601(2) 0.5346(15) 0.551(2) Uani 0.076(3) 2 1 d
O3 O 0.8778(16) 0.1120(10) 0.5556(12) Uani 0.076(3) 2 1 d
O6 O 0.9136(15) 0.3925(11) 0.2912(13) Uani 0.076(3) 2 1 d
C1 C 0.450(3) 0.503(2) -0.005(2) Uani 0.073(3) 2 1 d
H1c1 H 0.596418 0.500296 -0.009829 Uiso 0.0878 2 1 d
H1c2 H 0.52486 0.587338 0.419302 Uiso 0.0913 2 1 d
H1c3 H 0.902187 -0.078078 0.421639 Uiso 0.0916 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'
N 0.0006 0.0010 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
Ni 0.2309 0.4094 '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 Ni1 O2 . . 92.6(3)
O1 Ni1 O4 . . 95.1(3)
O1 Ni1 O5 . . 82.2(4)
O1 Ni1 O3 . . 169.8(4)
O1 Ni1 O6 . . 91.3(4)
O2 Ni1 O4 . . 170.7(3)
O2 Ni1 O5 . . 95.5(4)
O2 Ni1 O3 . . 80.4(3)
O2 Ni1 O6 . . 92.0(4)
O4 Ni1 O5 . . 90.7(4)
O4 Ni1 O3 . . 92.6(4)
O4 Ni1 O6 . . 82.7(4)
O5 Ni1 O3 . . 91.0(4)
O5 Ni1 O6 . . 170.3(3)
O3 Ni1 O6 . . 96.3(4)
Ni1 O1 C1 . . 121.4(9)
Ni1 O2 C2 . . 127.8(8)
O3 C3 O6 . 2_746 125.6(12)
O3 C3 H1c3 . . 117.17
O6 C3 H1c3 2_746 . 117.18
Ni1 O4 C1 . 2_645 121.4(12)
Ni1 O5 C2 . 2_646 118.5(7)
O2 C2 O5 . 2_656 124.6(11)
O2 C2 H1c2 . . 117.7
O5 C2 H1c2 2_656 . 117.7
Ni1 O3 C3 . . 129.3(8)
Ni1 O6 C3 . 2_756 117.3(10)
O1 C1 O4 . 2_655 119.7(16)
O1 C1 H1c1 . . 120.17
O4 C1 H1c1 2_655 . 120.17
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Ni1 O1 . 2.046(8)
Ni1 O2 . 2.030(9)
Ni1 O4 . 2.029(10)
Ni1 O5 . 2.037(10)
Ni1 O3 . 2.021(8)
Ni1 O6 . 2.054(10)
O1 C1 . 1.28(2)
O2 C2 . 1.225(15)
C3 O3 . 1.209(15)
C3 O6 2_746 1.264(14)
C3 H1c3 . 0.96
O4 C1 2_645 1.253(17)
O5 C2 2_646 1.268(18)
C2 H1c2 . 0.96
C1 H1c1 . 0.96
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
C1 H1c1 O5 2_655 0.96 2.31 2.89(2) 117.70
C1 H1c1 O6 . 0.96 2.40 2.942(16) 115.43
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 0.180(4) 1 0 0 0 1 0 0 0 1
2 0.1770(16) 1 0 0 0 -1 0 0.7799 0 -1
3 0.1523(16) -0.0754 0 -1.089 0 1 0 0.8543 0 -0.9246
4 0.1799(18) -0.9246 0 1.089 0 -1 0 0.1332 0 0.9247
5 0.1794(16) -0.9246 0 1.089 0 1 0 -0.8543 0 -0.0754
6 0.1316(14) -0.0754 0 -1.089 0 -1 0 -0.9131 0 0.0753
