#------------------------------------------------------------------------------
#$Date: 2023-11-23 11:33:10 +0200 (Thu, 23 Nov 2023) $
#$Revision: 287753 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/13/7231364.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_7231364
loop_
_publ_author_name
'Ptak, Maciej'
'Stefańska, Dagmara'
'Gągor, Anna'
'Svane, Katrine L.'
'Walsh, Aron'
'Paraguassu, Waldeci'
_publ_section_title
;
 Heterometallic perovskite-type metal-organic framework with an ammonium
 cation: structure, phonons, and optical response of
 [NH₄]Na<sub>0.5</sub>CrₓAl<sub>0.5-x</sub>(HCOO)₃
 (x = 0, 0.025 and 0.5).
;
_journal_issue                   34
_journal_name_full               'Physical chemistry chemical physics : PCCP'
_journal_page_first              22284
_journal_page_last               22295
_journal_paper_doi               10.1039/c8cp03788d
_journal_volume                  20
_journal_year                    2018
_chemical_formula_sum            'C6 H14 Cr N2 Na O12'
_chemical_formula_weight         381.18
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-05-24 deposited with the CCDC.
2018-08-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   7.9386(5)
_cell_length_b                   7.9386(5)
_cell_length_c                   21.494(3)
_cell_measurement_reflns_used    1287
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.6903
_cell_measurement_theta_min      2.8373
_cell_volume                     1173.10(19)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.936
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0494
_diffrn_reflns_av_unetI/netI     0.0490
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.936
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            3383
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.936
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         27.751
_diffrn_reflns_theta_min         2.843
_exptl_absorpt_coefficient_mu    0.819
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.85463
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.619
_exptl_crystal_description       prism
_exptl_crystal_F_000             585
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.275
_refine_diff_density_min         -0.304
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     39
_refine_ls_number_reflns         586
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0658
_refine_ls_R_factor_gt           0.0399
_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)+(0.0410P)²+0.8557P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0827
_refine_ls_wR_factor_ref         0.0918
_reflns_Friedel_coverage         0.000
_reflns_number_gt                444
_reflns_number_total             586
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8cp03788d2.cif
_cod_data_source_block           r-3
_cod_depositor_comments
;
Adding full bibliography for 7231364.cif.

2023-11-23
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_weight         190.59
_cod_original_formula_units_Z            6
_cod_original_cell_volume        1173.1(2)
_cod_original_formula_sum        'C3 H7 Cr0.50 N Na0.50 O6'
_cod_database_code               7231364
_shelx_shelxl_version_number     2014/7
_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'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
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
Cr Cr 0.0000 0.0000 1.0000 0.0278(3) Uani 1 6 d S T P
Na Na 0.6667 0.3333 0.8333 0.0338(6) Uani 1 6 d S T P
O1 O 0.1735(2) 0.2190(2) 0.94598(8) 0.0361(5) Uani 1 1 d . . .
C1 C 0.3428(4) 0.2640(4) 0.92965(13) 0.0437(7) Uani 1 1 d . . .
H1 H 0.3931 0.1904 0.9464 0.052 Uiso 1 1 calc R U .
O3 O 0.4477(3) 0.3939(3) 0.89418(9) 0.0483(6) Uani 1 1 d . . .
N2 N 0.3333 0.6667 0.8565(2) 0.0523(12) Uani 1 3 d DS T P
H11 H 0.365(4) 0.583(3) 0.8711(7) 0.063 Uiso 1 1 d D U .
H21 H 0.3333 0.6667 0.8160(3) 0.063 Uiso 1 3 d DS U P
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr 0.3209 0.6236 '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
O1 Cr O1 91.26(7) . 11_557
O1 Cr O1 88.74(7) . 2
O1 Cr O1 180.0 11_557 2
O1 Cr O1 91.26(7) . 12_557
O1 Cr O1 88.74(7) 11_557 12_557
O1 Cr O1 91.26(7) 2 12_557
O1 Cr O1 88.74(7) . 3
O1 Cr O1 91.26(7) 11_557 3
O1 Cr O1 88.74(7) 2 3
O1 Cr O1 180.0 12_557 3
O1 Cr O1 180.0 . 10_557
O1 Cr O1 88.74(7) 11_557 10_557
O1 Cr O1 91.26(7) 2 10_557
O1 Cr O1 88.74(7) 12_557 10_557
O1 Cr O1 91.26(7) 3 10_557
O3 Na O3 180.0 2_655 17_556
O3 Na O3 93.30(7) 2_655 3_665
O3 Na O3 86.70(7) 17_556 3_665
O3 Na O3 93.30(7) 2_655 .
O3 Na O3 86.70(7) 17_556 .
O3 Na O3 93.30(7) 3_665 .
O3 Na O3 86.70(7) 2_655 18_546
O3 Na O3 93.30(7) 17_556 18_546
O3 Na O3 180.0 3_665 18_546
O3 Na O3 86.70(7) . 18_546
O3 Na O3 86.70(7) 2_655 16_656
O3 Na O3 93.30(7) 17_556 16_656
O3 Na O3 86.70(7) 3_665 16_656
O3 Na O3 180.00(6) . 16_656
O3 Na O3 93.30(7) 18_546 16_656
C1 O1 Cr 126.38(18) . .
O3 C1 O1 126.8(3) . .
O1 C1 Na 154.7(2) . .
O3 C1 H1 116.6 . .
O1 C1 H1 116.6 . .
H11 N2 H21 111.0(12) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cr O1 1.9683(17) .
Cr O1 1.9683(16) 11_557
Cr O1 1.9683(16) 2
Cr O1 1.9683(16) 12_557
Cr O1 1.9683(16) 3
Cr O1 1.9683(17) 10_557
Na O3 2.4082(19) 2_655
Na O3 2.4082(19) 17_556
Na O3 2.4082(19) 3_665
Na O3 2.4082(19) .
Na O3 2.4082(19) 18_546
Na O3 2.4083(19) 16_656
O1 C1 1.255(3) .
C1 O3 1.216(3) .
C1 H1 0.9300 .
N2 H11 0.873(5) .
N2 H21 0.871(5) .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N2 H11 O3 0.873(5) 1.983(6) 2.852(2) 173.3(17) .
N2 H21 O1 0.871(5) 2.592(5) 3.324(4) 142.19(9) 16_556
N2 H21 O1 0.871(5) 2.592(5) 3.324(4) 142.19(9) 17_556
N2 H21 O1 0.871(5) 2.592(5) 3.324(4) 142.19(9) 18_556
