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_1508413
_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 Zn 4(Cs)'
_chemical_formula_sum            'As14 Cs4 Zn'
_chemical_formula_weight         1645.89
_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                 128.0920(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   29.067(2)
_cell_length_b                   10.4714(8)
_cell_length_c                   43.039(3)
_cell_measurement_reflns_used    18239
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      25.04
_cell_measurement_theta_min      0.89
_cell_volume                     10309.9(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 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.1054
_diffrn_reflns_av_sigmaI/netI    0.0879
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       51
_diffrn_reflns_limit_l_min       -51
_diffrn_reflns_number            86646
_diffrn_reflns_theta_full        25.04
_diffrn_reflns_theta_max         25.04
_diffrn_reflns_theta_min         0.89
_exptl_absorpt_coefficient_mu    24.343
_exptl_absorpt_correction_T_max  0.615
_exptl_absorpt_correction_T_min  0.241
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS (Sheldrick, 2003)
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    4.241
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       bar
_exptl_crystal_F_000             11392
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.260
_refine_diff_density_min         -1.463
_refine_diff_density_rms         0.279
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.979
_refine_ls_matrix_type           full
_refine_ls_number_parameters     685
_refine_ls_number_reflns         18239
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.979
_refine_ls_R_factor_all          0.0912
_refine_ls_R_factor_gt           0.0436
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+17.2682P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0737
_refine_ls_wR_factor_ref         0.0893
_reflns_number_gt                11485
_reflns_number_total             18239
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file
Cs4ZnAs14_P21_c_crystals-01-00087-s001_DC158.cif
_cod_data_source_block           Cs4ZnAs14_chateigner_1508413
_cod_depositor_comments          'mistake in journal volume'
_cod_original_cell_volume        10309.9(14)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1508413