Na3(VO)(PO4)(CO3): a synthetic member of the bradleyite phosphate carbonate family with a new type of crystal structure
Yakubovich, Olga; Kiriukhina, Galina; Simonov, Sergey; Volkov, Anatoly; Dimitrova, Olga; CrystEngComm 25 (2023) 4024–4032; doi:10.1039/D3CE00323J

data_7246910
_publ_section_title
;
 Na3(VO)(PO4)(CO3): a synthetic member of the bradleyite phosphate
 carbonate family with a new type of crystal structure
;
_journal_issue                   28
_journal_name_full               CrystEngComm
_journal_page_first              4024
_journal_page_last               4032
_journal_paper_doi               10.1039/D3CE00323J
_journal_volume                  25
_journal_year                    2023
_chemical_formula_moiety         'C O8 P V, 3(Na)'
_chemical_formula_sum            'C Na3 O8 P V'
_chemical_formula_weight         290.89
_chemical_name_common            'sodium vanadyl phosphate carbonate'
_chemical_name_systematic        'trisodium vanadyl phosphate carbonate'
_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_Hall           '-P 2yb'
_space_group_name_H-M_alt        'P 1 21/m 1'
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_atom_sites_solution_secondary   difmap
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_audit_update_record
;
2023-04-03 deposited with the CCDC.	2023-06-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_computing_data_reduction        'CrysAlisPro 1.171.42.67a (Rigaku OD, 2022)'
_computing_molecular_graphics    DIMOND
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    SHELST
_diffrn_ambient_temperature      160(2)
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_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Xcalibur, AtlasS2, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.0170
_diffrn_reflns_av_unetI/netI     0.0117
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
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_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
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_diffrn_reflns_point_group_measured_fraction_full 0.997
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_diffrn_reflns_theta_max         29.978
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_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    1.927
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.67a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            green-blue
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_exptl_crystal_description       plate
_exptl_crystal_F_000             282
_exptl_crystal_recrystallization_method hydrothermal
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_refine_diff_density_max         0.485
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_refine_diff_density_rms         0.075
_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_restraints     0
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_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^)+(0.0100P)^2^+0.4000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0464
_refine_ls_wR_factor_ref         0.0468
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1021
_reflns_number_total             1056
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3ce00323j2.cif
_cod_data_source_block           shelx
_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/RSC/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 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7246910.cif.
;
_cod_original_sg_symbol_H-M      'P 21/m'
_cod_database_code               7246910
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.652
_shelx_estimated_absorpt_t_max   0.893
_exptl_absorpt_special_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_shelx_res_checksum              23277
_shelx_hkl_checksum              32744