High-temperature LaAs~2~
Wang, Meitian; Mar, Arthur; Acta Crystallographica Section C 56 (2000) 138–139; doi:10.1107/S0108270199015553

data_2010610
_publ_section_title
;
 High-temperature LaAs~2~
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              138
_journal_page_last               139
_journal_paper_doi               10.1107/S0108270199015553
_journal_volume                  56
_journal_year                    2000
_chemical_formula_moiety         'LaAs2 '
_chemical_formula_sum            'As2 La'
_chemical_formula_weight         288.75
_chemical_name_systematic        'Lanthanum diarsenide'
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 134.83(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   12.864(3)
_cell_length_b                   14.422(3)
_cell_length_c                   9.0830(18)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      15.06
_cell_measurement_theta_min      11.12
_cell_volume                     1195.1(8)
_computing_cell_refinement       CAD4/PC
_computing_data_collection       'CAD4/PC  (Enraf-Nonius, 1992)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1996)'
_computing_molecular_graphics    'ATOMS (Dowty, 1997) '
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 1997)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Enraf-Nonius CAD4'
_diffrn_measurement_method       \q--2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0770
_diffrn_reflns_av_sigmaI/netI    .0925
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            6855
_diffrn_reflns_theta_full        29.97
_diffrn_reflns_theta_max         29.97
_diffrn_reflns_theta_min         2.64
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  250
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    35.931
_exptl_absorpt_correction_T_max  .5335
_exptl_absorpt_correction_T_min  .0524
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(SHELXTL; Sheldrick, 1997)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    6.419
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1968
_exptl_crystal_size_max          .20
_exptl_crystal_size_mid          .03
_exptl_crystal_size_min          .02
_refine_diff_density_max         2.496
_refine_diff_density_min         -2.230
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   .03(4)
_refine_ls_extinction_coef       .00045(3)
_refine_ls_extinction_method     'SHELXTL (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     110
_refine_ls_number_reflns         3494
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          .0604
_refine_ls_R_factor_gt           .0477
_refine_ls_shift/su_max          .001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0331P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .1036
_reflns_number_gt                2990
_reflns_number_total             3494
_reflns_threshold_expression     F^2^>2\s(F^2^)
_cod_data_source_file            br1274.cif
_cod_data_source_block           I
_cod_depositor_comments
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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 
;
_cod_original_cell_volume        1195.2(4)
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               2010610
_cod_database_fobs_code          2010610