High-pressure synthesis and crystal structure of non-centrosymmetric K2Ca3(CO3)4
Rashchenko, Sergey V.; Shatskiy, Anton F.; Ignatov, Mark A.; Arefiev, Anton V.; Litasov, Konstantin D.; CrystEngComm 23 (2021) 6675–6681; doi:10.1039/D1CE00882J

data_7243467
_publ_section_title
;
 High-pressure synthesis and crystal structure of non-centrosymmetric
 K2Ca3(CO3)4
;
_journal_issue                   38
_journal_name_full               CrystEngComm
_journal_page_first              6675
_journal_page_last               6681
_journal_paper_doi               10.1039/D1CE00882J
_journal_volume                  23
_journal_year                    2021
_chemical_formula_sum            'C4 Ca3 K2 O12'
_chemical_formula_weight         438.5
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_audit_creation_method           'Jana2020 1.3.15'
_audit_update_record
;
2021-07-01 deposited with the CCDC.	2021-09-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.3905(2)
_cell_length_b                   8.8156(3)
_cell_length_c                   16.4817(5)
_cell_measurement_reflns_used    9829
_cell_measurement_temperature    293
_cell_measurement_theta_max      25.04
_cell_measurement_theta_min      2.45
_cell_volume                     1073.81(6)
_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)'
_diffrn_ambient_temperature      293
_diffrn_detector                 'image plate'
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_device       'fixed-chi diffractometer'
_diffrn_measurement_device_type  'STOE IPDS'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0841
_diffrn_reflns_av_unetI/netI     0.0291
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            24601
_diffrn_reflns_theta_full        25.06
_diffrn_reflns_theta_max         25.06
_diffrn_reflns_theta_min         2.47
_diffrn_source                   'sealed X-ray tube'
_exptl_absorpt_coefficient_mu    2.386
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.952
_exptl_absorpt_correction_type   multi-scan
_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_density_diffrn    2.7122
_exptl_crystal_description       plate
_exptl_crystal_F_000             872
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.32
_refine_diff_density_min         -0.30
_refine_ls_abs_structure_details
'  780 of Friedel pairs used in the refinement'
_refine_ls_abs_structure_Flack   0.47(6)
_refine_ls_extinction_coef       200(200)
_refine_ls_extinction_method
'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_gt    1.3510
_refine_ls_goodness_of_fit_ref   1.3081
_refine_ls_number_constraints    45
_refine_ls_number_parameters     192
_refine_ls_number_reflns         1912
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0358
_refine_ls_R_factor_gt           0.0266
_refine_ls_shift/su_max          0.0003
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/(\s^2^(I)+0.0004I^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0532
_refine_ls_wR_factor_ref         0.0558
_reflns_number_gt                1657
_reflns_number_total             1912
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            d1ce00882j3.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 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7243467.cif.
;
_cod_original_sg_symbol_Hall     'P 2xab;2ybc;2zac'
_cod_database_code               7243467