Electron-Deficient Ternary and Quaternary Pnictides Rb4Zn7As7, Rb4Mn3.5Zn3.5Sb7, Rb7Mn12Sb12, and Rb7Mn4Cd8Sb12 with Corrugated Anionic Layers
Mansura Khatun; Stanislav S. Stoyko; Arthur Mar; Inorganic Chemistry 52 (2013) 12682–12690; doi:10.1021/ic401887b

data_4336602
_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
;
 Electron-Deficient Ternary and Quaternary Pnictides Rb4Zn7As7,
 Rb4Mn3.5Zn3.5Sb7, Rb7Mn12Sb12, and Rb7Mn4Cd8Sb12 with Corrugated Anionic
 Layers
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              12682
_journal_page_last               12690
_journal_paper_doi               10.1021/ic401887b
_journal_volume                  52
_journal_year                    2013
_chemical_formula_structural     'Rb4 Zn7 As7'
_chemical_formula_sum            'As7 Rb4 Zn7'
_chemical_formula_weight         1323.91
_chemical_name_common            'rubidium zinc arsenide (4/7/7)'
_chemical_name_systematic        'rubidium zinc arsenide (4/7/7)'
_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                   4.1883(4)
_cell_length_b                   24.844(2)
_cell_length_c                   17.6056(17)
_cell_measurement_reflns_used    1090
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      23.61
_cell_measurement_theta_min      2.84
_cell_volume                     1831.9(3)
_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 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker PLATFORM/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  0.1327
_diffrn_reflns_av_sigmaI/netI    0.0731
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            12886
_diffrn_reflns_theta_full        33.21
_diffrn_reflns_theta_max         33.21
_diffrn_reflns_theta_min         1.64
_exptl_absorpt_coefficient_mu    32.088
_exptl_absorpt_correction_T_max  0.5594
_exptl_absorpt_correction_T_min  0.1183
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'Bruker SHELXTL 6.12 (Sheldrick, 2001)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    4.800
_exptl_crystal_description       needle
_exptl_crystal_F_000             2356
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_refine_diff_density_max         3.806
_refine_diff_density_min         -6.081
_refine_diff_density_rms         0.488
_refine_ls_extinction_coef       0.00016(4)
_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   1.028
_refine_ls_matrix_type           full
_refine_ls_number_parameters     60
_refine_ls_number_reflns         1988
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.1311
_refine_ls_R_factor_gt           0.0614
_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^)+(0.0432P)^2^+165.3580P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1293
_refine_ls_wR_factor_ref         0.1606
_reflns_number_gt                1100
_reflns_number_total             1988
_reflns_threshold_expression     I>2s\(I)
_cod_data_source_file            ic401887b_si_002_2.cif
_cod_data_source_block           Rb4Zn7As7
_cod_database_code               4336602