Gd~2~OSe~2~
Tougait, Olivier; Ibers, James A.; Acta Crystallographica Section C 56 (2000) 623–624; doi:10.1107/S0108270100003024

data_2010986
_publ_section_title
;
 Gd~2~OSe~2~
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              623
_journal_page_last               624
_journal_paper_doi               10.1107/S0108270100003024
_journal_volume                  56
_journal_year                    2000
_chemical_formula_sum            'Gd2 O Se2'
_chemical_formula_weight         488.42
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.050(3)
_cell_length_b                   3.9375(8)
_cell_length_c                   7.0309(14)
_cell_measurement_reflns_used    2878
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      28.29
_cell_measurement_theta_min      2.538
_cell_volume                     444.33(15)
_computing_cell_refinement       'SMART  (Bruker, 1999)'
_computing_data_collection       'SMART  (Bruker, 1999)'
_computing_data_reduction        'SAINT-Plus  (Bruker, 1999)'
_computing_molecular_graphics    'SHELXTL/PC (Sheldrick, 1997b)'
_computing_publication_material  SHELXTL/PC
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997a)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full .984
_diffrn_measured_fraction_theta_max .984
_diffrn_measurement_device_type  'Bruker Smart 1000 CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'standard-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0339
_diffrn_reflns_av_sigmaI/netI    .0189
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            3870
_diffrn_reflns_theta_full        28.29
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_min         2.54
_diffrn_standards_decay_%        <2
_exptl_absorpt_coefficient_mu    45.780
_exptl_absorpt_correction_T_max  .400
_exptl_absorpt_correction_T_min  .065
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
'(face indexed; SHLEXTL/PC; Sheldrick, 1997b)'
_exptl_crystal_colour            pale_yellow
_exptl_crystal_density_diffrn    7.301
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             816
_exptl_crystal_size_max          .240
_exptl_crystal_size_mid          .024
_exptl_crystal_size_min          .022
_refine_diff_density_max         2.96
_refine_diff_density_min         -2.30
_refine_ls_extinction_coef       .0017(2)
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     32
_refine_ls_number_reflns         623
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.101
_refine_ls_R_factor_all          .0256
_refine_ls_R_factor_gt           .0235
_refine_ls_shift/su_max          .000
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
; calc
 w = 1/[\s^2^(Fo^2^)+(0.04Fo^2^)^2^]
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .0588
_reflns_number_gt                580
_reflns_number_total             623
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            br1282.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        444.32(15)
_cod_database_code               2010986
_cod_database_fobs_code          2010986