A Hybrid Metalloarsenate 3D Framework-1D Interrupted Metal Oxide
Robert W. Hughes; Lee A. Gerrard; Daniel J. Price; Mark T. Weller; Inorganic Chemistry 42 (2003) 4160–4164; doi:10.1021/ic026151f

data_4313804
_publ_contact_author
;
Prof Mark T. Weller
University of Southampton
Department of Chemistry
Southampton
Hampshire
SO17 1BJ
UK
;
_publ_contact_author_email       mtw@soton.ac.uk
_publ_contact_author_fax         '44 02380593781'
_publ_contact_author_phone       '44 02380593592'
_publ_section_title
;
 A Hybrid Metalloarsenate 3D Framework-1D Interrupted Metal Oxide
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4160
_journal_page_last               4164
_journal_paper_doi               10.1021/ic026151f
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'As1.33 H1.68 Ni2.16 O6.33'
_chemical_formula_weight         329.83
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           186
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'P 6c -2c'
_symmetry_space_group_name_H-M   'P 63 m c'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   12.7021(18)
_cell_length_b                   12.7021(18)
_cell_length_c                   4.9966(10)
_cell_measurement_reflns_used    1491
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.37
_cell_measurement_theta_min      4.48
_cell_volume                     698.2(2)
_computing_cell_refinement
;
SCALEPACK (Otwinoski and Minor, 1997), COLLECT (Hooft, 1998)
;
_computing_data_collection
;
COLLECT (Hooft, 1998) 
;
_computing_data_reduction
;
DENZO (Otwinoski and Minor, 1997), COLLECT (Hooft, 1998),
MAXUS (Mackay et al., 1998)
;
_computing_molecular_graphics    'ATOMS (Dowty, 1999) ORTEP3 (Farrugia 1997)'
_computing_publication_material  'WINGX (Farrugia, 1998)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean '9.091 pixels mm^1^'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Nonius Kappa CCD Area detector'
_diffrn_measurement_method       '\f and \w scans to fill the Ewald sphere'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Nonius FR591 Rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0244
_diffrn_reflns_av_sigmaI/netI    0.0419
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -4
_diffrn_reflns_number            1508
_diffrn_reflns_theta_full        27.37
_diffrn_reflns_theta_max         27.37
_diffrn_reflns_theta_min         3.21
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    18.087
_exptl_absorpt_correction_T_max  0.5315
_exptl_absorpt_correction_T_min  0.2650
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SORTAV (Blessing, 1997)'
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    4.707
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             941
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_refine_diff_density_max         4.880
_refine_diff_density_min         -1.280
_refine_diff_density_rms         0.194
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.01(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     56
_refine_ls_number_reflns         497
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0420
_refine_ls_R_factor_gt           0.0396
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0483P)^2^+11.3267P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0955
_refine_ls_wR_factor_ref         0.0976
_reflns_number_gt                477
_reflns_number_total             497
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic026151fsi20030203_124437_1.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' tag value 'Multi-Scans' was replaced
with 'multi-scan' value.

'_symmetry_cell_setting' value 'Trigonal'
changed to 'trigonal' according to the built-in table from CIF Core
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:
data name '_publ_contact_autor' replaced with '_publ_contact_author'
as specified in the replacement file
'/home/antanas/src/cod-tools/trunk/data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 4998 2017-03-02 13:24:31Z antanas 
;
_cod_original_formula_sum        'H1.68 As1.33 Ni2.16 O6.33'
_cod_database_code               4313804