Twisted [C<sub>2</sub>O<sub>5</sub>]<sup>2-</sup>-groups in Ba[C<sub>2</sub>O<sub>5</sub>] pyrocarbonate.
Spahr, Dominik; Bayarjargal, Lkhamsuren; Haussühl, Eiken; Luchitskaia, Rita; Friedrich, Alexandra; Milman, Victor; Fedotenko, Timofey; Winkler, Björn; Chemical communications (Cambridge, England)  (2023) –; doi:10.1039/d3cc03324d

data_7132150
_publ_section_title
;
 Twisted [C<sub>2</sub>O<sub>5</sub>]<sup>2-</sup>-groups in
 Ba[C<sub>2</sub>O<sub>5</sub>] pyrocarbonate.
;
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_paper_doi               10.1039/d3cc03324d
_journal_year                    2023
_chemical_formula_structural     'Ba C2 O5'
_chemical_formula_sum            'C2 Ba O5'
_chemical_formula_weight         241.4
_space_group_IT_number           175
_space_group_name_Hall           '-P 6'
_space_group_name_H-M_alt        'P 6/m'
_symmetry_cell_setting           hexagonal
_symmetry_Int_Tables_number      175
_symmetry_space_group_name_Hall  '-P 6'
_symmetry_space_group_name_H-M   'P 6/m'
_audit_update_record
;
2023-09-06 deposited with the CCDC.	2023-09-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            12
_cell_length_a                   14.9484(7)
_cell_length_b                   14.9484(7)
_cell_length_c                   4.8464(2)
_cell_measurement_reflns_used    3462
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      17.99
_cell_measurement_theta_min      1.69
_cell_volume                     937.86(7)
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            'Perkin Elmer XRD1621'
_diffrn_measured_fraction_theta_full 0.93
_diffrn_measured_fraction_theta_max 0.57
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'esperanto-CrysAlisPro-abstract goniometer imported esperanto images'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  synchrotron
_diffrn_radiation_probe          x-ray
_diffrn_radiation_wavelength     0.2901
_diffrn_reflns_av_R_equivalents  0.0255
_diffrn_reflns_av_unetI/netI     0.0116
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            4537
_diffrn_reflns_theta_full        9.33
_diffrn_reflns_theta_max         18.08
_diffrn_reflns_theta_min         1.7
_diffrn_source                   synchrotron
_exptl_absorpt_coefficient_mu    6.113
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.665
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.122a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    5.128
_exptl_crystal_description
'Sub-micrometer crystal synthesized in a diamond anvil cell from a BaCO3-CO2 solid at 30 GPa and after laser-heating to 1500 K.'
_exptl_crystal_F_000             1296
_exptl_crystal_size_max          0.001
_exptl_crystal_size_mid          0.001
_exptl_crystal_size_min          0.001
_refine_diff_density_max         1.47
_refine_diff_density_min         -1.79
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    2.28
_refine_ls_goodness_of_fit_ref   2.28
_refine_ls_number_constraints    2
_refine_ls_number_parameters     94
_refine_ls_number_reflns         1463
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0336
_refine_ls_R_factor_gt           0.0336
_refine_ls_shift/su_max          0.0003
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/(\s^2^(F)+0.0001F^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0364
_refine_ls_wR_factor_ref         0.0364
_reflns_number_gt                1463
_reflns_number_total             1949
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            d3cc03324d2.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_diffrn_radiation_probe' value 'X-ray' was changed to
'x-ray' 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.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 
;
_cod_original_formula_sum        'C2 Ba1 O5'
_cod_database_code               7132150