Multipole refinement and electron density analysis in natural borosilicate datolite using X-ray diffraction data
Ivanov, Yury; Belokoneva, Elena; Acta Crystallographica Section B 63 (2007) 49–55; doi:10.1107/S0108768106041681

data_2102679
_publ_section_title
;
 Multipole refinement and electron density analysis in natural
 borosilicate datolite using X-ray diffraction data
;
_journal_coeditor_code           AV5071
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              49
_journal_page_last               55
_journal_paper_doi               10.1107/S0108768106041681
_journal_volume                  63
_journal_year                    2007
_chemical_compound_source
'datolite-hedenbergite scarn deposit, Tetyche, Sikhote-Alin mountains'
_chemical_formula_analytical     'H0.988 B Ca0.986 O5 Fe0.012 Na0.014 Si'
_chemical_formula_sum            'B Ca H O5 Si'
_chemical_formula_weight         159.99
_chemical_name_mineral           Datolite
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.14(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.646(6)
_cell_length_b                   7.620(4)
_cell_length_c                   4.839(3)
_cell_measurement_reflns_used    15
_cell_measurement_temperature    293
_cell_measurement_theta_max      12.77
_cell_measurement_theta_min      5.98
_cell_volume                     355.7(4)
_computing_data_reduction        'PROMETHEUS (Zucker et al., 1983)'
_computing_structure_refinement  'MOLDOS96 (J. Protas, 1996)'
_database_code_amcsd             0009947
_diffrn_ambient_temperature      293.0(10)
_diffrn_measured_fraction_theta_full 0.687
_diffrn_measurement_device_type  'four-circle diffractometer'
_diffrn_measurement_method       'integrated intensities data fom \q/2\q scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Normal focus Mo-X-ray 40kV-20 mA'
_diffrn_radiation_type           ' Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0259
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            6018
_diffrn_reflns_theta_full        50.1
_diffrn_reflns_theta_max         50.1
_diffrn_reflns_theta_min         7.0
_diffrn_standard_refln_index_h   1
_diffrn_standard_refln_index_k   2
_diffrn_standard_refln_index_l   -1
_diffrn_standards_decay_%        'no decay, variation 2'
_diffrn_standards_interval_count 100
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    1.99
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details   'Zucker et al. (1983)'
_exptl_crystal_colour            'pale green'
_exptl_crystal_density_diffrn    2.988
_exptl_crystal_description       sphere
_exptl_crystal_F_000             320
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_exptl_crystal_size_rad          0.125
_refine_diff_density_max         .63
_refine_diff_density_min         -.36
_refine_ls_extinction_coef       0.56(2)
_refine_ls_extinction_method     'Becker-Coppens type 1 isotropic'
_refine_ls_goodness_of_fit_ref   1.04
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     267
_refine_ls_number_reflns         2583
_refine_ls_R_factor_gt           0.0138
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/(s**2+0.000225F**2)
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0194
_reflns_number_gt                2584
_reflns_number_total             2584
_reflns_threshold_expression     I>1.96u(I)
_cod_data_source_file            av5071.cif
_cod_data_source_block           datolite
_cod_database_code               2102679