Ternary Arsenides A2Zn5As4(A = K, Rb): Zintl Phases Built fromStellae Quadrangulae
Stanislav S. Stoyko; Mansura Khatun; Arthur Mar; Inorganic Chemistry 51 (2012) 9517–9521; doi:10.1021/ic301311m

data_4330271
_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        'Dr. Arthur Mar'
_publ_contact_author_phone       '(780) 492-5592'
_publ_section_title
;
 Ternary Arsenides A2Zn5As4(A = K, Rb): Zintl Phases Built fromStellae
 Quadrangulae
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9517
_journal_page_last               9521
_journal_paper_doi               10.1021/ic301311m
_journal_volume                  51
_journal_year                    2012
_chemical_formula_structural     'K2 Zn5 As4'
_chemical_formula_sum            'As4 K2 Zn5'
_chemical_formula_weight         704.73
_chemical_name_common            'potassium zinc arsenide (2/5/4)'
_chemical_name_systematic        'potassium zinc arsenide (2/5/4)'
_space_group_IT_number           63
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-C 2c 2'
_symmetry_space_group_name_H-M   'C m c m'
_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                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.5758(5)
_cell_length_b                   7.0476(3)
_cell_length_c                   11.6352(5)
_cell_measurement_reflns_used    8648
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      33.11
_cell_measurement_theta_min      3.38
_cell_volume                     949.22(7)
_computing_cell_refinement       'Bruker SAINT 7.68A (Bruker, 2009)'
_computing_data_collection       'Bruker SMART 5.054 (Bruker, 1999)'
_computing_data_reduction        'Bruker SAINT 7.68A'
_computing_molecular_graphics    'ATOMS 5.1 (Dowty, 1999)'
_computing_publication_material  'Bruker SHELXTL 6.12'
_computing_structure_refinement  'Bruker SHELXTL 6.12'
_computing_structure_solution    'Bruker SHELXTL 6.12'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker D8/SMART APEX II CCD'
_diffrn_measurement_method       '\w 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  0.0177
_diffrn_reflns_av_sigmaI/netI    0.0114
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            6481
_diffrn_reflns_theta_full        33.16
_diffrn_reflns_theta_max         33.16
_diffrn_reflns_theta_min         3.38
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    27.088
_exptl_absorpt_correction_T_max  0.2645
_exptl_absorpt_correction_T_min  0.0315
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'Bruker SHELXTL 6.12 (Sheldrick, 2001)'
_exptl_crystal_colour            grey
_exptl_crystal_density_diffrn    4.931
_exptl_crystal_description       prism
_exptl_crystal_F_000             1280
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.767
_refine_diff_density_min         -0.609
_refine_diff_density_rms         0.147
_refine_ls_extinction_coef       0.00304(9)
_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   1.280
_refine_ls_matrix_type           full
_refine_ls_number_parameters     35
_refine_ls_number_reflns         981
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.280
_refine_ls_R_factor_all          0.0146
_refine_ls_R_factor_gt           0.0138
_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^)+(0.0138P)^2^+0.8459P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0314
_refine_ls_wR_factor_ref         0.0317
_reflns_number_gt                948
_reflns_number_total             981
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ic301311m_si_002_2.cif
_cod_data_source_block           K2Zn5As4
_cod_database_code               4330271