Na4Ca(CO3)3: a novel carbonate analog of borate optical materials
Rashchenko, Sergey V.; Shatskiy, Anton F.; Arefiev, Anton V.; Seryotkin, Yurii V.; Litasov, Konstantin D.; CrystEngComm 20 (2018) 5228–; doi:10.1039/C8CE00745D

data_7231272
_publ_section_title
;
 Na4Ca(CO3)3: a novel carbonate analog of borate optical materials
;
_journal_issue                   35
_journal_name_full               CrystEngComm
_journal_page_first              5228
_journal_paper_doi               10.1039/C8CE00745D
_journal_volume                  20
_journal_year                    2018
_chemical_formula_sum            'C3 Ca Na4 O9'
_chemical_formula_weight         312.1
_space_group_IT_number           230
_space_group_name_Hall           '-I 4bd 2c 3'
_space_group_name_H-M_alt        'I a -3 d'
_symmetry_cell_setting           cubic
_symmetry_Int_Tables_number      230
_symmetry_space_group_name_Hall  '-I 4bd 2c 3'
_symmetry_space_group_name_H-M   'I a -3 d'
_audit_creation_method           'Jana2006 Version : 29/01/2018'
_audit_update_record
;
2018-04-28 deposited with the CCDC.
2018-06-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   14.5770(5)
_cell_length_b                   14.5770(5)
_cell_length_c                   14.5770(5)
_cell_measurement_reflns_used    9688
_cell_measurement_temperature    293
_cell_measurement_theta_max      29.19
_cell_measurement_theta_min      3.38
_cell_volume                     3097.45(18)
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_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-2T'
_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  0.0976
_diffrn_reflns_av_unetI/netI     0.0045
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            53530
_diffrn_reflns_theta_full        29.26
_diffrn_reflns_theta_max         29.26
_diffrn_reflns_theta_min         3.42
_diffrn_source                   'sealed X-ray tube'
_exptl_absorpt_coefficient_mu    1.075
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.791
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.6768
_exptl_crystal_description       irregular
_exptl_crystal_F_000             2464
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.50
_refine_diff_density_min         -0.64
_refine_ls_extinction_coef       500(400)
_refine_ls_extinction_method
'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_gt    2.87
_refine_ls_goodness_of_fit_ref   2.54
_refine_ls_number_constraints    9
_refine_ls_number_parameters     31
_refine_ls_number_reflns         354
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0671
_refine_ls_R_factor_gt           0.0462
_refine_ls_shift/su_max          0.0001
_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          0.0927
_refine_ls_wR_factor_ref         0.0965
_reflns_number_gt                265
_reflns_number_total             354
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            c8ce00745d2.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_diffrn_radiation_probe' value 'X-ray' changed to 'x-ray' according
to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7231272.cif.
;
_cod_original_sg_symbol_Hall     '-I 4bd;2ab;3'
_cod_original_formula_sum        'C3 Ca1 Na4 O9'
_cod_database_code               7231272