High-pressure synthesis of acentric sodium pyrocarbonate, Na<sub>2</sub>[C<sub>2</sub>O<sub>5</sub>].
Spahr, Dominik; Bayarjargal, Lkhamsuren; Bykov, Maxim; Brüning, Lukas; Reuter, Tim H.; Milman, Victor; Liermann, Hanns-Peter; Winkler, Björn; Dalton transactions (Cambridge, England : 2003) 53 (2023) 40–44; doi:10.1039/d3dt03673a

data_7714620
_publ_section_title
;
 High-pressure synthesis of acentric sodium pyrocarbonate,
 Na<sub>2</sub>[C<sub>2</sub>O<sub>5</sub>].
;
_journal_issue                   1
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              40
_journal_page_last               44
_journal_paper_doi               10.1039/d3dt03673a
_journal_volume                  53
_journal_year                    2023
_chemical_formula_structural     'Na2 C2 O5'
_chemical_formula_sum            'C2 Na2 O5'
_chemical_formula_weight         150
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_audit_creation_date             2023-11-26T10:35
_audit_creation_method           'Jana2006 Version: 25/10/2015'
_audit_update_record
;
2023-11-26 deposited with the CCDC.	2023-11-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.990(12)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   2.9064(8)
_cell_length_b                   5.4219(5)
_cell_length_c                   9.6871(9)
_cell_measurement_reflns_used    351
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      16.53
_cell_measurement_theta_min      1.76
_cell_volume                     152.07(5)
_computing_cell_refinement       'CrysAlisPro (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro (Rigaku OD, 2023)'
_computing_molecular_graphics
'DIAMOND Version 3 (Brandenburg and Putz, 2005)'
_computing_publication_material  'Jana2006 (Petricek et al., 2009)'
_computing_structure_refinement  'Jana2006 (Petricek et al., 2009)'
_computing_structure_solution    'SHELXT	 (Sheldrick, 2015)'
_diffrn_ambient_pressure         20000000
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            'Perkin Elmer XRD1621'
_diffrn_measured_fraction_theta_full 0.51
_diffrn_measured_fraction_theta_max 0.37
_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     0.2906
_diffrn_reflns_av_R_equivalents  0.0202
_diffrn_reflns_av_unetI/netI     0.0893
_diffrn_reflns_limit_h_max       3
_diffrn_reflns_limit_h_min       -3
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            714
_diffrn_reflns_theta_full        11.66
_diffrn_reflns_theta_max         16.64
_diffrn_reflns_theta_min         1.76
_diffrn_source                   synchrotron
_exptl_absorpt_coefficient_mu    0.091
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.112
_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    3.2757
_exptl_crystal_description
'Sub-micrometer crystal synthesized in a diamond anvil cell from a Na2CO3-CO2 solid at 20 GPa and after laser-heating approximately 800-1000 K.'
_exptl_crystal_F_000             148
_exptl_crystal_size_max          0.001
_exptl_crystal_size_mid          0.001
_exptl_crystal_size_min          0.001
_refine_diff_density_max         0.47
_refine_diff_density_min         -0.52
_refine_ls_abs_structure_details '  144 of Friedel pairs used in the refinement'
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    1.47
_refine_ls_goodness_of_fit_ref   1.47
_refine_ls_number_constraints    1
_refine_ls_number_parameters     47
_refine_ls_number_reflns         515
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0601
_refine_ls_R_factor_gt           0.0601
_refine_ls_shift/su_max          0.0003
_refine_ls_shift/su_mean         0.0001
_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          0.0459
_refine_ls_wR_factor_ref         0.0459
_reflns_number_gt                515
_reflns_number_total             710
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            d3dt03673a2.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 

 Adding full bibliography for 7714620--7714622.cif.
;
_cod_database_code               7714620