NaInAs2O7
Belam, W.; Driss, A.; Jouini, T.; Acta Crystallographica Section C Crystal Structure Communications 53 (1997) 5–; doi:10.1107/S0108270196009900

data_2019340
_publ_contact_author
;
 Prof. T. Jouini
 D\'epartement de Chimie
 Facult\'e des Sciences
 Campus Universitaire
 1060 Tunis Tunisia
;
_publ_section_title
;
 NaInAs2O7
;
_journal_issue                   1
_journal_name_full
'Acta Crystallographica Section C Crystal Structure Communications'
_journal_page_first              5
_journal_paper_doi               10.1107/S0108270196009900
_journal_volume                  53
_journal_year                    1997
_chemical_formula_moiety         'Na In As2 O7'
_chemical_formula_structural     'Na In As2 O7'
_chemical_formula_sum            'As4 In2 Na2 O14'
_chemical_formula_weight         799.30
_chemical_name_systematic
;
    Sodium Indium Diarsenate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 109.93(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.241(4)
_cell_length_b                   8.649(3)
_cell_length_c                   13.848(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      16
_cell_measurement_theta_min      12
_cell_volume                     1153.1(8)
_computing_cell_refinement       'CAD4 Express'
_computing_data_collection
'CAD4 Express (Duisenberg 1992; Macicek & Yordanov 1992)'
_computing_data_reduction        'MolEN (Fair, 1990)'
_computing_molecular_graphics    'ORTEP (Johnson, 1990)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'CAD4 diffractometer'
_diffrn_measurement_method       \w
_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  0.0155
_diffrn_reflns_av_sigmaI/netI    0.0344
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            1075
_diffrn_reflns_theta_max         24.93
_diffrn_reflns_theta_min         3.13
_diffrn_standards_decay_%        0.15
_diffrn_standards_interval_time  120
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    15.549
_exptl_absorpt_correction_T_max  0.57
_exptl_absorpt_correction_T_min  0.47
_exptl_absorpt_correction_type
'empirique via \y scans (North, Phillips & Mathews 1968)'
_exptl_crystal_colour            incolore
_exptl_crystal_density_diffrn    4.604
_exptl_crystal_density_meas      ?
_exptl_crystal_description       rhombo\'edrique
_exptl_crystal_F_000             1456
_exptl_crystal_size_max          0.072
_exptl_crystal_size_mid          0.072
_exptl_crystal_size_min          0.036
_refine_diff_density_max         1.176
_refine_diff_density_min         -1.673
_refine_ls_extinction_coef       0.00016(9)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.123
_refine_ls_goodness_of_fit_obs   1.203
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     66
_refine_ls_number_reflns         1007
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.123
_refine_ls_restrained_S_obs      1.203
_refine_ls_R_factor_all          0.0540
_refine_ls_R_factor_obs          0.0377
_refine_ls_shift/esd_max         0.521
_refine_ls_shift/esd_mean        0.104
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(F~o~^2^)+(0.0344P)^2^+83.5232P] where P=(F~o~^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1011
_refine_ls_wR_factor_obs         0.0944
_reflns_number_observed          779
_reflns_number_total             1007
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            du1163sup1.cif
_cod_data_source_block           bel1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_angle_publ_flag' value 'N' changed to 'n' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26 (2 times).

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'non mesur\'ee' 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^(F~o~^2^)+(0.0344P)^2^+83.5232P] where P=(F~o~^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^(F~o~^2^)+(0.0344P)^2^+83.5232P] where P=(F~o~^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1153.2(7)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2019340