Crystal structure of the OH-dominant gadolinite-(Y) analogue (Y,Ca)<sub>2</sub>(Fe,\σquare )Be<sub>2</sub>Si<sub>2</sub>O<sub>8</sub>(OH,O)<sub>2</sub> from Heftetjern pegmatite, Norway.
Chukanov, Nikita V.; Aksenov, Sergey M.; Rastsvetaeva, Ramiza K.; Kristiansen, Roy; Pekov, Igor V.; Belakovskiy, Dmitriy I.; Van, Konstantin V.; Bychkova, Yana V.; Britvin, Sergey N.; Acta crystallographica Section B, Structural science, crystal engineering and materials 73 (2017) 899–906; doi:10.1107/S2052520617006588

data_2311730
_publ_section_title
;
 Crystal structure of the OH-dominant gadolinite-(Y) analogue
 (Y,Ca)<sub>2</sub>(Fe,\\square
 )Be<sub>2</sub>Si<sub>2</sub>O<sub>8</sub>(OH,O)<sub>2</sub> from
 Heftetjern pegmatite, Norway.
;
_journal_coeditor_code           BP5096SUP1
_journal_issue                   'Pt 5'
_journal_name_full
'Acta crystallographica Section B, Structural science, crystal engineering and materials'
_journal_page_first              899
_journal_page_last               906
_journal_paper_doi               10.1107/S2052520617006588
_journal_volume                  73
_journal_year                    2017
_chemical_formula_sum            'Be2 Ca0.55 Ce0.2 Fe0.57 O10 Si2 Y1.25'
_chemical_formula_weight         427.2
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_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
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_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 90.0150(36)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   4.7514(10)
_cell_length_b                   7.5719(16)
_cell_length_c                   9.9414(2)
_cell_measurement_reflns_used    5335
_cell_measurement_temperature    120
_cell_measurement_theta_max      32.61
_cell_measurement_theta_min      3.38
_cell_volume                     357.66(11)
_diffrn_ambient_temperature      120
_diffrn_detector                 CCD
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measurement_device_type  'Bruker Smart Apex 2'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.04
_diffrn_reflns_av_unetI/netI     0.0338
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
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_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            5335
_diffrn_reflns_theta_full        32.61
_diffrn_reflns_theta_max         32.61
_diffrn_reflns_theta_min         3.38
_exptl_absorpt_coefficient_mu    13.279
_exptl_crystal_density_diffrn    3.967
_exptl_crystal_description       'anhedral grain'
_exptl_crystal_F_000             404
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.49
_refine_diff_density_min         -0.60
_refine_ls_extinction_coef       230(110)
_refine_ls_extinction_method
'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_gt    1.00
_refine_ls_goodness_of_fit_ref   0.98
_refine_ls_number_constraints    38
_refine_ls_number_parameters     90
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_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0244
_refine_ls_R_factor_gt           0.0217
_refine_ls_shift/su_max          0.0427
_refine_ls_shift/su_mean         0.0049
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/(\s^2^(F)+0.000289F^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0270
_refine_ls_wR_factor_ref         0.0279
_reflns_number_gt                776
_reflns_number_total             841
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bp5096sup1.cif
_cod_data_source_block           I
_cod_depositor_comments
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The following automatic conversions were performed:

data item '_diffrn_radiation_probe' value 'X-ray' was changed to
'x-ray' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/IUCr/depositions/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_original_cell_volume        357.663
_cod_original_sg_symbol_Hall     '-P 2ycb'
_cod_database_code               2311730