Crystal chemistry of lamprophyllite-group minerals from the Murun alkaline complex (Russia) and pegmatites of Rocky Boy and Gordon Butte (USA): single crystal X-ray diffraction and Raman spectroscopy study
Aksenov, Sergey M.; Ryanskaya, Anastasia D.; Shchapova, Yuliya V.; Chukanov, Nikita V.; Vladykin, Nikolay V.; Votyakov, Sergey L.; Rastsvetaeva, Ramiza K.; Acta Crystallographica Section B 77 (2021) –; doi:10.1107/S2052520621000354

data_2108798
_publ_section_title
;
 Crystal chemistry of lamprophyllite-group minerals from the Murun
 alkaline complex (Russia) and pegmatites of Rocky Boy and Gordon Butte
 (USA): single crystal X-ray diffraction and Raman spectroscopy study
;
_journal_coeditor_code           RA5083SUP1
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2052520621000354
_journal_volume                  77
_journal_year                    2021
_chemical_formula_sum
'Ba1.15 Ca0.17 Fe0.53 K0.41 Mg0.12 Mn0.12 Na2.7 O18 Si4 Sr0.27 Ti2.53'
_chemical_formula_weight         827.1
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      12
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 96.611(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   19.8574(5)
_cell_length_b                   7.10340(10)
_cell_length_c                   5.40630(10)
_cell_measurement_reflns_used    10859
_cell_measurement_temperature    293
_cell_measurement_theta_max      32.57
_cell_measurement_theta_min      3.79
_cell_volume                     757.52(3)
_diffrn_ambient_temperature      293
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.77
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, EosS2 with high theta cut'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0201
_diffrn_reflns_av_unetI/netI     0.0147
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            3859
_diffrn_reflns_theta_full        29.09
_diffrn_reflns_theta_max         32.57
_diffrn_reflns_theta_min         3.79
_exptl_absorpt_coefficient_mu    6.439
_exptl_crystal_density_diffrn    3.6261
_exptl_crystal_description       grain
_exptl_crystal_F_000             779
_refine_diff_density_max         1.36
_refine_diff_density_min         -1.03
_refine_ls_extinction_coef       1300(300)
_refine_ls_extinction_method
'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_gt    2.17
_refine_ls_goodness_of_fit_ref   2.17
_refine_ls_number_constraints    41
_refine_ls_number_parameters     82
_refine_ls_number_reflns         1428
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0294
_refine_ls_R_factor_gt           0.0293
_refine_ls_shift/su_max          0.0335
_refine_ls_shift/su_mean         0.0043
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/(\s^2^(F)+0.0009F^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0706
_refine_ls_wR_factor_ref         0.0707
_reflns_number_gt                1417
_reflns_number_total             1428
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ra5083sup1.cif
_cod_data_source_block           17-11
_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/IUCr/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_database_code               2108798
_cod_database_fobs_code 2108798