Novel Calcium sp3 Carbonate CaC2O5-I4̅2d May Be a Carbon Host in Earth’s Lower Mantle
König, Jannes; Spahr, Dominik; Bayarjargal, Lkhamsuren; Gavryushkin, Pavel N.; Sagatova, Dinara; Sagatov, Nursultan; Milman, Victor; Liermann, Hanns-Peter; Winkler, Björn; ACS Earth and Space Chemistry 6 (2022) 73–80; doi:10.1021/acsearthspacechem.1c00284

data_4519319
_publ_section_title
;
 Novel Calcium sp3 Carbonate CaC2O5-I4&#x0305;2d May Be a Carbon Host in
 Earth&#x2019;s Lower Mantle
;
_journal_issue                   1
_journal_name_full               'ACS Earth and Space Chemistry'
_journal_page_first              73
_journal_page_last               80
_journal_paper_doi               10.1021/acsearthspacechem.1c00284
_journal_volume                  6
_journal_year                    2022
_chemical_formula_sum            'C2 Ca O5'
_chemical_formula_weight         144.1
_space_group_IT_number           122
_space_group_name_Hall           'I -4 2bw'
_space_group_name_H-M_alt        'I -4 2 d'
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      122
_symmetry_space_group_name_Hall  'I -4 2bw'
_symmetry_space_group_name_H-M   'I -4 2 d'
_audit_update_record
;
2021-06-24 deposited with the CCDC.	2021-06-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   6.994(5)
_cell_length_b                   6.994(5)
_cell_length_c                   9.897(4)
_cell_measurement_reflns_used    87
_cell_measurement_temperature    293
_cell_measurement_theta_max      13.93
_cell_measurement_theta_min      2.38
_cell_volume                     484.1(5)
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_diffrn_ambient_temperature      293
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.71
_diffrn_measured_fraction_theta_max 0.71
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'esperanto-CrysAlisPro-abstract goniometer imported esperanto images'
_diffrn_measurement_method       '\f scans'
_diffrn_radiation_monochromator  synchrotron
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.2905
_diffrn_reflns_av_R_equivalents  0.1404
_diffrn_reflns_av_unetI/netI     0.0575
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            953
_diffrn_reflns_theta_full        14.01
_diffrn_reflns_theta_max         14.01
_diffrn_reflns_theta_min         2.38
_diffrn_source                   synchrotron
_exptl_absorpt_coefficient_mu    0.236
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.07
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    3.954
_exptl_crystal_description
'Submicrometer crystal obtained after compressing in a diamond anvil cell a CaCO3-CO2 solid at 34 GPa and after laser-heating to 2600 K'
_exptl_crystal_F_000             576
_exptl_crystal_size_mid          0.0001
_refine_ls_abs_structure_details
'  114 of Friedel pairs used in the refinement'
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    1.51
_refine_ls_goodness_of_fit_ref   1.30
_refine_ls_number_constraints    0
_refine_ls_number_parameters     20
_refine_ls_number_reflns         311
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1355
_refine_ls_R_factor_gt           0.0667
_refine_ls_shift/su_max          0.0007
_refine_ls_shift/su_mean         0.0003
_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          0.0646
_refine_ls_wR_factor_ref         0.0873
_reflns_number_gt                136
_reflns_number_total             311
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            sp1c00284_si_002.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/current/ACS/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 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_cell_volume        484.1(6)
_cod_original_sg_symbol_Hall     'I -4;2bw'
_cod_original_formula_sum        'C2 Ca1 O5'
_cod_database_code               4519319