Incommensurately modulated twin structure of nyerereite Na~1.64~K~0.36~Ca(CO~3~)~2~
Bolotina, Nadezhda B.; Gavryushkin, Pavel N.; Korsakov, Andrey V.; Rashchenko, Sergey V.; Seryotkin, Yurii V.; Golovin, Alexander V.; Moine, Bertrand N.; Zaitsev, Anatoly N.; Litasov, Konstantin D.; Acta Crystallographica Section B 73 (2017) 276–284; doi:10.1107/S2052520616020680

data_2108050
_publ_section_title
;
 Incommensurately modulated twin structure of nyerereite
 Na~1.64~K~0.36~Ca(CO~3~)~2~
;
_journal_coeditor_code           DK5051SUP1
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              276
_journal_page_last               284
_journal_paper_doi               10.1107/S2052520616020680
_journal_volume                  73
_journal_year                    2017
_chemical_formula_sum            'C2 Ca K0.36 Na1.64 O6'
_chemical_formula_weight         211.9
_chemical_name_systematic        ' ?'
_space_group_IT_number           63
_space_group_ssg_name            Cmcm(\a00)00s
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-C 2c 2'
_symmetry_space_group_name_H-M   'C m c m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.0620(4)
_cell_length_b                   8.7900(7)
_cell_length_c                   12.7440(13)
_cell_measurement_reflns_used    1350
_cell_measurement_temperature    293
_cell_measurement_theta_max      29
_cell_measurement_theta_min      3.18
_cell_modulation_dimension       1
_cell_volume                     567.04(9)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35h (release 09-02-2015 CrysAlis171 .NET)
(compiled Feb  9 2015,16:26:32)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35h (release 09-02-2015 CrysAlis171 .NET)
(compiled Feb  9 2015,16:26:32)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35h (release 09-02-2015 CrysAlis171 .NET)
(compiled Feb  9 2015,16:26:32)
;
_diffrn_ambient_temperature      293
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3457
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini ultra'
_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_unetI/netI     0.2344
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_index_m_1_max 1
_diffrn_reflns_limit_index_m_1_min -1
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            37213
_diffrn_reflns_theta_full        31.98
_diffrn_reflns_theta_max         31.98
_diffrn_reflns_theta_min         3.2
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.465
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.823
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35h (release 09-02-2015 CrysAlis171 .NET)
(compiled Feb  9 2015,16:26:32)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            light-grey
_exptl_crystal_density_diffrn    2.4818
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             420
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         4.23
_refine_diff_density_min         -4.76
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    1.39
_refine_ls_goodness_of_fit_ref   1.02
_refine_ls_number_constraints    13
_refine_ls_number_parameters     79
_refine_ls_number_reflns         37213
_refine_ls_number_restraints     5
_refine_ls_R_factor_all          0.3230
_refine_ls_R_factor_gt           0.0699
_refine_ls_shift/su_max          0.0432
_refine_ls_shift/su_mean         0.0107
_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          0.0749
_refine_ls_wR_factor_ref         0.1521
_reflns_number_gt                4400
_reflns_number_total             37213
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            dk5051sup1.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/IUCr/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 
;
_cod_original_formula_sum        'C2 Ca1 K0.36 Na1.64 O6'
_cod_database_code               2108050
_cod_database_fobs_code 2108050