Synthesis and Crystal Structures of the Quaternary Zintl Phases RbNa8Ga3Pn6 (Pn = P, As) and Na10NbGaAs6
He, Hua; Tyson,Chauntae; Bobev, Svilen; Crystals 2 (2012) 213–223; doi:10.3390/cryst2020213

data_1508442
_publ_section_title
;
 Synthesis and Crystal Structures of the Quaternary Zintl Phases
 RbNa8Ga3Pn6 (Pn = P, As) and Na10NbGaAs6
;
_journal_issue                   2
_journal_name_full               Crystals
_journal_page_first              213
_journal_page_last               223
_journal_paper_doi               10.3390/cryst2020213
_journal_volume                  2
_journal_year                    2012
_chemical_formula_moiety         'As6 Ga Nb, 10(Na)'
_chemical_formula_sum            'As6 Ga Na10 Nb'
_chemical_formula_weight         842.05
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.9080(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.3243(7)
_cell_length_b                   7.5173(6)
_cell_length_c                   13.5465(11)
_cell_measurement_reflns_used    1948
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.85
_cell_volume                     847.58(12)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0528
_diffrn_reflns_av_sigmaI/netI    0.0366
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            10644
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.85
_exptl_absorpt_coefficient_mu    14.113
_exptl_absorpt_correction_T_max  0.610
_exptl_absorpt_correction_T_min  0.446
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS (Sheldrick, 2003)
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    3.299
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             760
_exptl_crystal_size_max          0.060
_exptl_crystal_size_mid          0.055
_exptl_crystal_size_min          0.035
_refine_diff_density_max         0.751
_refine_diff_density_min         -0.578
_refine_diff_density_rms         0.159
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_matrix_type           full
_refine_ls_number_parameters     82
_refine_ls_number_reflns         1948
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.0371
_refine_ls_R_factor_gt           0.0263
_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^)+(0.0176P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0464
_refine_ls_wR_factor_ref         0.0492
_reflns_number_gt                1600
_reflns_number_total             1948
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            Na10NbGaAs6_crystals-02-00213-s001_DC180.cif
_cod_data_source_block           I_chateigner_1508439
_cod_depositor_comments          'mistake in journal_issue, fixed'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1508442