The First Cadmium Rare Earth Borates CdLn[B~5~O~10~] with Ln = La, Sm, Eu
Wiesch, Andre; Bluhm, Karsten; Acta Crystallographica Section C 53 (1997) 1730–1733; doi:10.1107/S0108270197008202

data_2006829
_publ_section_title
;
 The First Cadmium Rare Earth Borates CdLn[B~5~O~10~] with Ln = La, Sm,
 Eu
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1730
_journal_page_last               1733
_journal_paper_doi               10.1107/S0108270197008202
_journal_volume                  53
_journal_year                    1997
_chemical_formula_iupac          'Cd Sm [B5 O10]'
_chemical_formula_sum            'B5 Cd O10 Sm'
_chemical_formula_weight         476.85
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 92.34(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.588(3)
_cell_length_b                   7.8819(14)
_cell_length_c                   9.583(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      5
_cell_volume                     648.1(3)
_computing_cell_refinement       STADI4
_computing_data_collection       'STADI4 (Stoe & Cie, 1992)'
_computing_data_reduction        STADI4
_computing_molecular_graphics    'ORTEP (Johnson, 1965)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Philips PW 1100'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0186
_diffrn_reflns_av_sigmaI/netI    0.0372
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            2979
_diffrn_reflns_theta_max         34.98
_diffrn_reflns_theta_min         3.12
_diffrn_standards_decay_%        0.2
_diffrn_standards_interval_time  120min
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    12.305
_exptl_absorpt_correction_T_max  0.1580
_exptl_absorpt_correction_T_min  0.0518
_exptl_absorpt_correction_type   '\y scan (EMPIR; Stoe & Cie, 1988)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    4.887
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    none
_exptl_crystal_description       irregular
_exptl_crystal_F_000             860
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         2.933
_refine_diff_density_min         -2.979
_refine_ls_extinction_coef       0.00145(8)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.148
_refine_ls_goodness_of_fit_obs   1.243
_refine_ls_matrix_type           full
_refine_ls_number_parameters     130
_refine_ls_number_reflns         2828
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.148
_refine_ls_restrained_S_obs      1.243
_refine_ls_R_factor_all          0.0466
_refine_ls_R_factor_obs          .0293
_refine_ls_shift/esd_max         0.008
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0504P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0901
_refine_ls_wR_factor_obs         .0869
_reflns_number_observed          2267
_reflns_number_total             2828
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            jz1197.cif
_cod_data_source_block           CdSm
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0504P)^2^] where P=(Fo^2^+2Fc^2^)/3' was changed
to 'calc'. New tag '_refine_ls_weighting_details' was created. The
value of the new tag was set to 'w = 1/[\s^2^(Fo^2^)+(0.0504P)^2^]
where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        648.2(3)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2006829