#------------------------------------------------------------------------------
#$Date: 2019-11-24 16:52:39 +0200 (Sun, 24 Nov 2019) $
#$Revision: 238661 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/78/7237848.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_7237848
loop_
_publ_author_name
'Ptak, Maciej'
'Collings, Ines E.'
'Svane, Katrine L.'
'Sieradzki, Adam'
'Paraguassu, Waldeci'
'Mączka, Mirosław'
_publ_section_title
;
 Pressure-enhanced ferroelectric polarisation in a polar perovskite-like
 [C2H5NH3]Na0.5Cr0.5(HCOO)3 metal--organic framework
;
_journal_issue                   28
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              8660
_journal_paper_doi               10.1039/C9TC01924C
_journal_volume                  7
_journal_year                    2019
_chemical_formula_moiety         'C6 H6 Cr Na O12, 2(C2 H8 N)'
_chemical_formula_sum            'C10 H22 Cr N2 Na O12'
_chemical_formula_weight         437.28
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2019-02-11 deposited with the CCDC.	2019-06-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 86.22(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.0529(10)
_cell_length_b                   7.8850(10)
_cell_length_c                   11.838(5)
_cell_measurement_reflns_used    324
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15.9510
_cell_measurement_theta_min      2.0950
_cell_volume                     750.0(3)
_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 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_pressure         '4.64 GPa'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 7
_diffrn_measured_fraction_theta_full 0.524
_diffrn_measured_fraction_theta_max 0.475
_diffrn_measurement_device_type  'ID15B beamline, ESRF'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.41134
_diffrn_reflns_av_R_equivalents  0.0391
_diffrn_reflns_av_unetI/netI     0.3193
_diffrn_reflns_Laue_measured_fraction_full 0.524
_diffrn_reflns_Laue_measured_fraction_max 0.475
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            4478
_diffrn_reflns_point_group_measured_fraction_full 0.524
_diffrn_reflns_point_group_measured_fraction_max 0.475
_diffrn_reflns_theta_full        14.288
_diffrn_reflns_theta_max         17.088
_diffrn_reflns_theta_min         2.361
_diffrn_source                   synchrotron
_exptl_absorpt_coefficient_mu    0.206
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.77083
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'dark blue'
_exptl_crystal_density_diffrn    1.936
_exptl_crystal_description       block
_exptl_crystal_F_000             454
_exptl_crystal_size_max          0.050
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.295
_refine_diff_density_min         -0.472
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.588
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     109
_refine_ls_number_reflns         3707
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      0.588
_refine_ls_R_factor_all          0.1581
_refine_ls_R_factor_gt           0.0430
_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/[σ²(Fo²)+(0.0272P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0713
_refine_ls_wR_factor_ref         0.0794
_reflns_Friedel_coverage         0.000
_reflns_number_gt                910
_reflns_number_total             3707
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9tc01924c2.cif
_cod_data_source_block           EtaNaCrF_c2p11
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7237848
_shelx_shelxl_version_number     2016/6
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Cr1 Cr 0.500000 0.500000 0.500000 0.0364(10) Uani 1 2 d S . P
N1 N -0.0441(8) 0.5774(6) 0.2475(7) 0.058(4) Uani 1 1 d . U .
H1A H -0.005591 0.615795 0.311434 0.087 Uiso 1 1 calc R U .
H1B H -0.151829 0.602133 0.246316 0.087 Uiso 1 1 calc R U .
H1C H 0.011419 0.626241 0.188643 0.087 Uiso 1 1 calc R U .
Na1 Na 1.000000 1.000000 0.500000 0.041(2) Uani 1 2 d S . P
C1 C 0.5661(8) 0.4892(7) 0.2616(10) 0.0476(16) Uiso 1 1 d . . .
H1 H 0.468393 0.425944 0.265073 0.057 Uiso 1 1 calc R U .
C2 C 0.6840(9) 0.8104(7) 0.5166(11) 0.054(5) Uani 1 1 d . U .
H2 H 0.752927 0.764729 0.458197 0.065 Uiso 1 1 calc R U .
C3 C 0.1972(9) 0.6836(7) 0.4789(9) 0.054(5) Uani 1 1 d . U .
H3 H 0.233520 0.747392 0.538530 0.065 Uiso 1 1 calc R U .
O1 O 0.6197(5) 0.5347(4) 0.3523(7) 0.0470(12) Uiso 1 1 d . . .
O2 O 0.6317(5) 0.5210(5) 0.1668(7) 0.0658(12) Uiso 1 1 d . . .
O4 O 0.7270(5) 0.9390(5) 0.5594(6) 0.069(5) Uani 1 1 d . U .
C4 C -0.0219(9) 0.3955(7) 0.2410(11) 0.085(6) Uani 1 1 d . U .
H4A H -0.107406 0.342853 0.290824 0.103 Uiso 1 1 calc R U .
H4B H -0.040281 0.359743 0.164417 0.103 Uiso 1 1 calc R U .
O3 O 0.5490(5) 0.7314(4) 0.5461(5) 0.041(3) Uani 1 1 d . U .
O6 O 0.0601(5) 0.7215(4) 0.4466(6) 0.063(4) Uani 1 1 d . U .
O5 O 0.2924(4) 0.5714(4) 0.4419(6) 0.054(4) Uani 1 1 d . U .
C5 C 0.1317(8) 0.3334(7) 0.2689(11) 0.068(6) Uani 1 1 d . U .
H5A H 0.137543 0.335219 0.349580 0.101 Uiso 1 1 calc R U .
H5B H 0.218722 0.403096 0.234334 0.101 Uiso 1 1 calc R U .
H5C H 0.145052 0.219108 0.241868 0.101 Uiso 1 1 calc R U .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C -0.0001 0.0005 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0006 0.0010 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0018 0.0018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0097 0.0079 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr 0.1613 0.2221 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O5 Cr1 O5 180.0 . 3_666
O5 Cr1 O3 91.30(18) . .
O5 Cr1 O3 88.70(18) 3_666 .
O5 Cr1 O3 88.70(18) . 3_666
O5 Cr1 O3 91.30(18) 3_666 3_666
O3 Cr1 O3 180.0 . 3_666
O5 Cr1 O1 91.6(2) . .
O5 Cr1 O1 88.4(2) 3_666 .
O3 Cr1 O1 91.3(2) . .
O3 Cr1 O1 88.7(2) 3_666 .
O5 Cr1 O1 88.4(2) . 3_666
O5 Cr1 O1 91.6(2) 3_666 3_666
O3 Cr1 O1 88.7(2) . 3_666
O3 Cr1 O1 91.3(2) 3_666 3_666
O1 Cr1 O1 180.0(4) . 3_666
C4 N1 H1A 109.5 . .
C4 N1 H1B 109.5 . .
H1A N1 H1B 109.5 . .
C4 N1 H1C 109.5 . .
H1A N1 H1C 109.5 . .
H1B N1 H1C 109.5 . .
O4 Na1 O4 180.0 . 3_776
O4 Na1 O2 101.9(2) . 4_676
O4 Na1 O2 78.1(2) 3_776 4_676
O4 Na1 O2 78.1(2) . 2_655
O4 Na1 O2 101.9(2) 3_776 2_655
O2 Na1 O2 180.0 4_676 2_655
O4 Na1 O6 86.39(13) . 3_676
O4 Na1 O6 93.61(13) 3_776 3_676
O2 Na1 O6 86.2(2) 4_676 3_676
O2 Na1 O6 93.8(2) 2_655 3_676
O4 Na1 O6 93.61(13) . 1_655
O4 Na1 O6 86.39(13) 3_776 1_655
O2 Na1 O6 93.8(2) 4_676 1_655
O2 Na1 O6 86.2(2) 2_655 1_655
O6 Na1 O6 180.0(4) 3_676 1_655
O4 Na1 C2 22.40(16) . .
O4 Na1 C2 157.60(16) 3_776 .
O2 Na1 C2 110.5(3) 4_676 .
O2 Na1 C2 69.5(3) 2_655 .
O6 Na1 C2 107.30(15) 3_676 .
O6 Na1 C2 72.70(15) 1_655 .
O4 Na1 C2 157.60(16) . 3_776
O4 Na1 C2 22.40(16) 3_776 3_776
O2 Na1 C2 69.5(3) 4_676 3_776
O2 Na1 C2 110.5(3) 2_655 3_776
O6 Na1 C2 72.70(15) 3_676 3_776
O6 Na1 C2 107.30(15) 1_655 3_776
C2 Na1 C2 180.00(19) . 3_776
O4 Na1 C3 69.86(14) . 3_676
O4 Na1 C3 110.14(14) 3_776 3_676
O2 Na1 C3 105.2(3) 4_676 3_676
O2 Na1 C3 74.8(3) 2_655 3_676
O6 Na1 C3 23.1(3) 3_676 3_676
O6 Na1 C3 156.9(3) 1_655 3_676
C2 Na1 C3 88.05(19) . 3_676
C2 Na1 C3 91.95(19) 3_776 3_676
O4 Na1 C3 110.14(14) . 1_655
O4 Na1 C3 69.86(14) 3_776 1_655
O2 Na1 C3 74.8(3) 4_676 1_655
O2 Na1 C3 105.2(3) 2_655 1_655
O6 Na1 C3 156.9(3) 3_676 1_655
O6 Na1 C3 23.1(3) 1_655 1_655
C2 Na1 C3 91.95(19) . 1_655
C2 Na1 C3 88.05(19) 3_776 1_655
C3 Na1 C3 180.0 3_676 1_655
O1 C1 O2 125.3(7) . .
O1 C1 H1 117.3 . .
O2 C1 H1 117.3 . .
O4 C2 O3 124.1(7) . .
O4 C2 Na1 47.5(3) . .
O3 C2 Na1 168.0(8) . .
O4 C2 H2 117.9 . .
O3 C2 H2 117.9 . .
Na1 C2 H2 71.1 . .
O6 C3 O5 128.0(10) . .
O6 C3 Na1 48.2(3) . 1_455
O5 C3 Na1 162.4(6) . 1_455
O6 C3 H3 116.0 . .
O5 C3 H3 116.0 . .
Na1 C3 H3 71.0 1_455 .
C1 O1 Cr1 123.7(4) . .
C1 O2 Na1 124.8(6) . 2_645
C2 O4 Na1 110.1(4) . .
C5 C4 N1 116.4(8) . .
C5 C4 H4A 108.2 . .
N1 C4 H4A 108.2 . .
C5 C4 H4B 108.2 . .
N1 C4 H4B 108.2 . .
H4A C4 H4B 107.3 . .
C2 O3 Cr1 124.2(4) . .
C3 O6 Na1 108.7(5) . 1_455
C3 O5 Cr1 128.0(6) . .
C4 C5 H5A 109.5 . .
C4 C5 H5B 109.5 . .
H5A C5 H5B 109.5 . .
C4 C5 H5C 109.5 . .
H5A C5 H5C 109.5 . .
H5B C5 H5C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cr1 O5 1.933(5) .
Cr1 O5 1.933(5) 3_666
Cr1 O3 1.952(4) .
Cr1 O3 1.952(4) 3_666
Cr1 O1 1.959(6) .
Cr1 O1 1.959(6) 3_666
N1 C4 1.447(6) .
N1 H1A 0.8900 .
N1 H1B 0.8900 .
N1 H1C 0.8900 .
Na1 O4 2.314(3) .
Na1 O4 2.314(3) 3_776
Na1 O2 2.308(8) 4_676
Na1 O2 2.308(8) 2_655
Na1 O6 2.327(4) 3_676
Na1 O6 2.327(4) 1_655
Na1 C2 2.947(7) .
Na1 C2 2.947(7) 3_776
Na1 C3 2.959(6) 3_676
Na1 C3 2.959(6) 1_655
C1 O1 1.237(14) .
C1 O2 1.234(10) .
C1 H1 0.9300 .
C2 O4 1.195(8) .
C2 O3 1.281(5) .
C2 H2 0.9300 .
C3 O6 1.228(11) .
C3 O5 1.232(5) .
C3 H3 0.9300 .
C4 C5 1.391(11) .
C4 H4A 0.9700 .
C4 H4B 0.9700 .
C5 H5A 0.9600 .
C5 H5B 0.9600 .
C5 H5C 0.9600 .
