Nb9PdAs7: A Unique Arrangement in the Mn2+3n+2Xn2+nY Family of Hexagonal Structures
Meitian Wang; Arthur Mar; Inorganic Chemistry 40 (2001) 5365–5370; doi:10.1021/ic010544h

data_4320357
_publ_contact_author_address
; Department of Chemistry
 University of Alberta
 Edmonton, AB
 Canada  T6G 2G2
;
_publ_contact_author_email       arthur.mar@ualberta.ca
_publ_contact_author_fax         '(780) 492-8231'
_publ_contact_author_name        'Arthur Mar'
_publ_contact_author_phone       '(780) 492-5592'
_publ_section_title
;
 Nb9PdAs7: A Unique Arrangement in the Mn2+3n+2Xn2+nY Family of Hexagonal
 Structures
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5365
_journal_page_last               5370
_journal_paper_doi               10.1021/ic010544h
_journal_volume                  40
_journal_year                    2001
_chemical_formula_sum            'As21 Nb27 Pd3'
_chemical_formula_weight         4401.09
_chemical_name_common            'niobium palladium arsenide'
_chemical_name_systematic        'niobium palladium arsenide'
_space_group_IT_number           174
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P -6'
_symmetry_space_group_name_H-M   'P -6'
_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            1
_cell_length_a                   16.6955(6)
_cell_length_b                   16.6955(6)
_cell_length_c                   3.55820(10)
_cell_measurement_reflns_used    3161
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      32.51
_cell_measurement_theta_min      3.73
_cell_volume                     858.93(5)
_computing_cell_refinement       'Bruker SAINT 5.0'
_computing_data_collection       'Bruker SMART 5.051'
_computing_data_reduction        'Bruker SAINT 5.0'
_computing_molecular_graphics    'ATOMS 5.1'
_computing_publication_material  'Bruker SHELXTL 5.1'
_computing_structure_refinement  'Bruker SHELXTL 5.1'
_computing_structure_solution    'Bruker SHELXTL 5.1'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Platform/SMART 1000 CCD'
_diffrn_measurement_method       '\w scan (0.2 deg)'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0515
_diffrn_reflns_av_sigmaI/netI    0.0501
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_number            6881
_diffrn_reflns_theta_full        32.57
_diffrn_reflns_theta_max         32.57
_diffrn_reflns_theta_min         1.41
_exptl_absorpt_coefficient_mu    30.201
_exptl_absorpt_correction_T_max  0.699
_exptl_absorpt_correction_T_min  0.351
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'Bruker SHELXTL 5.1'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    8.508
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1938
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_refine_diff_density_max         2.161
_refine_diff_density_min         -1.991
_refine_diff_density_rms         0.445
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.0(3)
_refine_ls_extinction_coef       0.00005(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     105
_refine_ls_number_reflns         2353
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0529
_refine_ls_R_factor_gt           0.0328
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0208P)^2^+0.3365P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0617
_refine_ls_wR_factor_ref         0.0728
_reflns_number_gt                1760
_reflns_number_total             2353
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic010544h.cif
_cod_data_source_block           p6
_cod_depositor_comments
;
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_database_code               4320357