Heterometallic perovskite-type metal-organic framework with an ammonium cation: structure, phonons, and optical response of [NH<sub>4</sub>]Na<sub>0.5</sub>Cr<sub>x</sub>Al<sub>0.5-x</sub>(HCOO)<sub>3</sub> (x = 0, 0.025 and 0.5).
Ptak, Maciej; Stefańska, Dagmara; Gągor, Anna; Svane, Katrine L.; Walsh, Aron; Paraguassu, Waldeci; Physical chemistry chemical physics : PCCP 20 (2018) 22284–22295; doi:10.1039/c8cp03788d

data_7231364
_publ_section_title
;
 Heterometallic perovskite-type metal-organic framework with an ammonium
 cation: structure, phonons, and optical response of
 [NH<sub>4</sub>]Na<sub>0.5</sub>Cr<sub>x</sub>Al<sub>0.5-x</sub>(HCOO)<sub>3</sub>
 (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/[\s^2^(Fo^2^)+(0.0410P)^2^+0.8557P] where P=(Fo^2^+2Fc^2^)/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 > 2\s(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_cell_volume        1173.1(2)
_cod_original_formula_sum        'C3 H7 Cr0.50 N Na0.50 O6'
_cod_original_formula_units_Z    6
_cod_original_formula_weight     190.59
_cod_database_code               7231364
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              88021