Hexanitrato complexes and hybrid double perovskites of Am3+ and Cm3+
Tarlton, Michael Lloyd; Skanthakumar, Suntharalimgam; Vallet, Valérie; Wilson, Richard; Chemical Communications  (2022) –; doi:10.1039/D2CC05162A

data_7130829
_publ_section_title
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 Hexanitrato complexes and hybrid double perovskites of Am3+ and Cm3+
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_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D2CC05162A
_journal_year                    2022
_chemical_formula_sum            'C8 H24 Cm K N8 O18'
_chemical_formula_weight         807.45
_space_group_crystal_system      cubic
_space_group_IT_number           225
_space_group_name_Hall           '-F 4 2 3'
_space_group_name_H-M_alt        'F m -3 m'
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2022-04-21 deposited with the CCDC.	2022-10-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.7469(11)
_cell_length_b                   13.7469(11)
_cell_length_c                   13.7469(11)
_cell_measurement_reflns_used    11481
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      33.297
_cell_measurement_theta_min      2.566
_cell_volume                     2597.9(4)
_computing_data_collection       'BRUKER APEX II'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      300(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'BRUKER APEX II'
_diffrn_measurement_method       '0.5 /w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0351
_diffrn_reflns_av_unetI/netI     0.0094
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            11481
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.297
_diffrn_reflns_theta_min         2.566
_exptl_absorpt_coefficient_mu    3.387
_exptl_absorpt_correction_T_max  0.7466
_exptl_absorpt_correction_T_min  0.6048
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    2.064
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1548
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.110
_refine_diff_density_max         1.265
_refine_diff_density_min         -0.345
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     25
_refine_ls_number_reflns         297
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0133
_refine_ls_R_factor_gt           0.0133
_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^)+(0.0290P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0304
_refine_ls_wR_factor_ref         0.0304
_reflns_Friedel_coverage         0.000
_reflns_number_gt                297
_reflns_number_total             297
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2cc05162a2.cif
_cod_data_source_block           fm3m_CCDC1
_cod_depositor_comments
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The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
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_cod_original_cell_volume        2597.9(6)
_cod_database_code               7130829
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.648
_shelx_estimated_absorpt_t_max   0.707
_shelx_res_checksum              42423
_shelx_hkl_checksum              70924