New Compounds with [As7]3- Clusters: Synthesis and Crystal Structures of the Zintl Phases Cs2NaAs7, Cs4ZnAs14 and Cs4CdAs14
Hua, He; Chauntae, Tyson; Svilen, Bobev; Crystals 1 (2012) 87–98; doi:10.3390/cryst1030087

data_1508412
_publ_section_title
;
 New Compounds with [As7]3- Clusters: Synthesis and Crystal Structures of
 the Zintl Phases Cs2NaAs7, Cs4ZnAs14 and Cs4CdAs14
;
_journal_issue                   3
_journal_name_full               Crystals
_journal_page_first              87
_journal_page_last               98
_journal_paper_doi               10.3390/cryst1030087
_journal_volume                  1
_journal_year                    2012
_chemical_formula_moiety         'As14 Cd 4(Cs)'
_chemical_formula_sum            'As14 Cd Cs4'
_chemical_formula_weight         1692.92
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 91.785(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.608(3)
_cell_length_b                   16.761(5)
_cell_length_c                   14.363(4)
_cell_measurement_reflns_used    6330
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      28.28
_cell_measurement_theta_min      1.87
_cell_volume                     2552.5(13)
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0546
_diffrn_reflns_av_sigmaI/netI    0.0458
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            28969
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         1.87
_exptl_absorpt_coefficient_mu    24.474
_exptl_absorpt_correction_T_max  0.376
_exptl_absorpt_correction_T_min  0.187
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS (Sheldrick, 2003)
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    4.405
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       bar
_exptl_crystal_F_000             2920
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.012
_refine_diff_density_min         -0.822
_refine_diff_density_rms         0.221
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.981
_refine_ls_matrix_type           full
_refine_ls_number_parameters     172
_refine_ls_number_reflns         6330
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.981
_refine_ls_R_factor_all          0.0510
_refine_ls_R_factor_gt           0.0320
_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^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0554
_refine_ls_wR_factor_ref         0.0610
_reflns_number_gt                4838
_reflns_number_total             6330
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file
Cs4CdAs14_P21_c_crystals-01-00087-s001_DC157.cif
_cod_data_source_block           Cs4CdAs14_chateigner_1508412
_cod_depositor_comments          'mistake in journal volume'
_cod_original_cell_volume        2552.6(12)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1508412