(Na,Li)~3~(Cl,OH)[Cu~3~OAl(PO~4~)~3~]: a first salt-inclusion aluminophosphate oxocuprate with a new type of crystal structure
Yakubovich, Olga V.; Kiriukhina, Galina V.; Simonov, Sergey V.; Volkov, Anatoly S.; Dimitrova, Olga V.; Acta Crystallographica Section B 79 (2023) 24–31; doi:10.1107/S2052520622011696

data_2109099
_publ_section_title
;
 (Na,Li)~3~(Cl,OH)[Cu~3~OAl(PO~4~)~3~]: a first salt-inclusion
 aluminophosphate oxocuprate with a new type of crystal structure
;
_journal_coeditor_code           JE5049
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              24
_journal_page_last               31
_journal_paper_doi               10.1107/S2052520622011696
_journal_volume                  79
_journal_year                    2023
_chemical_formula_sum            'Al8 Cl7 Cu24 Li4.19 Na19.81 O105 P24'
_chemical_formula_weight         4896.74
_chemical_name_common            'aluminophosphate oxocuprate'
_chemical_name_systematic        'sodium alumonophosphate oxocuprate chloride'
_space_group_crystal_system      monoclinic
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_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 90.361(2)
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_cell_formula_units_Z            1
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_cell_length_c                   8.9404(2)
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_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      37.154
_cell_measurement_theta_min      1.869
_cell_volume                     2258.35(10)
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Diamond (Brandenburg, 2006)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015b)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015a)'
_diffrn_ambient_temperature      423(2)
_diffrn_detector_area_resol_mean 5.2283
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Xcalibur, AtlasS2, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0206
_diffrn_reflns_av_unetI/netI     0.0194
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.992
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_diffrn_reflns_limit_h_min       -17
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_diffrn_reflns_limit_k_min       -24
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_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            7934
_diffrn_reflns_point_group_measured_fraction_full 0.994
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_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.489
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_diffrn_source                   'fine-focus sealed X-ray tube'
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_exptl_absorpt_correction_T_min  0.778
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_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            light-green
_exptl_crystal_density_diffrn    3.601
_exptl_crystal_description       prism
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_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.045
_exptl_crystal_size_min          0.040
_exptl_transmission_factor_max   1.000
_exptl_transmission_factor_min   0.780
_refine_diff_density_max         1.698
_refine_diff_density_min         -1.739
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         2646
_refine_ls_number_restraints     0
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_refine_ls_R_factor_all          0.0405
_refine_ls_R_factor_gt           0.0390
_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^)+(0.0500P)^2^+30.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1089
_refine_ls_wR_factor_ref         0.1097
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2542
_reflns_number_total             2646
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            je5049sup1.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_atom_sites_solution_primary' value 'Direct' was changed
to 'direct' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/IUCr/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

data item '_atom_sites_solution_secondary' value 'Diffmap' was
changed to 'difmap'.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               2109099
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.563
_shelx_estimated_absorpt_t_max   0.781
_exptl_absorpt_special_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_shelx_res_checksum              48860
_shelx_hkl_checksum              32329
_cod_database_fobs_code 2109099