Layered zincoarsenate templated by <i>N</i>,<i>N</i>,<i>N</i>',<i>N</i>'-tetramethylethylene-diamine molecules
Hajem, Amen Allah; Trojette, Basma; Driss, Ahmed; Jouini, Tahar; Acta Crystallographica Section C 56 (2000) 793–794; doi:10.1107/S0108270100005370

data_2011122
_publ_section_title
;
 Layered zincoarsenate templated by
 <i>N</i>,<i>N</i>,<i>N</i>',<i>N</i>'-tetramethylethylene-diamine
 molecules
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              793
_journal_page_last               794
_journal_paper_doi               10.1107/S0108270100005370
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac
'(C6 H18 N2)0.5 [Zn2 (As O4) (H As O4) (H2 O)2]'
_chemical_formula_moiety         '0.5C6 H18 N2 2+, As2 H5 O10 Zn2 1-'
_chemical_formula_sum            'C3 H14 As2 N O10 Zn2'
_chemical_formula_weight         504.73
_chemical_name_common            '0.5C6 H18 N2 2+, As2 H5 O10 Zn2 1-'
_chemical_name_systematic
;
N,N,N',N'-tetramethylethylenediammonium
(arsenate)diaqua(hydrogen arsenate)dizinc(II)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                101.15(2)
_cell_angle_beta                 96.64(2)
_cell_angle_gamma                102.790(10)
_cell_formula_units_Z            2
_cell_length_a                   8.0870(10)
_cell_length_b                   11.354(2)
_cell_length_c                   6.622(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      13.93
_cell_measurement_theta_min      11.24
_cell_volume                     573.7(2)
_computing_cell_refinement       'CAD-4 EXPRESS'
_computing_data_collection
'CAD-4 EXPRESS (Duisenberg, 1992; Mac\'i\<cek & Yordanov, 1992)'
_computing_data_reduction        'MolEN (Fair, 1990)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_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     .71069
_diffrn_reflns_av_R_equivalents  .020
_diffrn_reflns_av_sigmaI/netI    .0147
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            2630
_diffrn_reflns_theta_full        26.97
_diffrn_reflns_theta_max         26.97
_diffrn_reflns_theta_min         2.62
_diffrn_standards_decay_%        .7
_diffrn_standards_interval_time  120
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    9.952
_exptl_absorpt_correction_T_max  .248
_exptl_absorpt_correction_T_min  .063
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.922
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             490
_exptl_crystal_size_max          .45
_exptl_crystal_size_mid          .25
_exptl_crystal_size_min          .14
_refine_diff_density_max         1.452
_refine_diff_density_min         -.785
_refine_ls_extinction_coef       .0095(10)
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.120
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     196
_refine_ls_number_reflns         2499
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.119
_refine_ls_R_factor_all          .030
_refine_ls_R_factor_gt           .027
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0505P)^2^+0.7750P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .077
_reflns_number_gt                2284
_reflns_number_total             2499
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gd1075.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' 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^)+(0.0505P)^2^+0.7750P] 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^)+(0.0505P)^2^+0.7750P] where P = (Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               2011122