Ternary Arsenides A2Zn2As3 (A = Sr, Eu) and Their Stuffed Derivatives A2Ag2ZnAs3
Stanislav S. Stoyko; Mansura Khatun; Arthur Mar; Inorganic Chemistry 51 (2012) 2621–2628; doi:10.1021/ic202580m

data_4328428
_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 A2Zn2As3 (A = Sr, Eu) and Their Stuffed Derivatives
 A2Ag2ZnAs3
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2621
_journal_page_last               2628
_journal_paper_doi               10.1021/ic202580m
_journal_volume                  51
_journal_year                    2012
_chemical_formula_structural     'Sr2 Zn2 As3'
_chemical_formula_sum            'As3 Sr2 Zn2'
_chemical_formula_weight         530.74
_chemical_name_common            'strontium zinc arsenide (2/2/3)'
_chemical_name_systematic        'strontium zinc arsenide (2/2/3)'
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 126.271(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.212(5)
_cell_length_b                   4.2754(12)
_cell_length_c                   11.955(3)
_cell_measurement_reflns_used    2588
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      32.35
_cell_measurement_theta_min      3.12
_cell_volume                     668.1(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 0.972
_diffrn_measured_fraction_theta_max 0.972
_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  0.0309
_diffrn_reflns_av_sigmaI/netI    0.0293
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            4595
_diffrn_reflns_theta_full        33.04
_diffrn_reflns_theta_max         33.04
_diffrn_reflns_theta_min         2.11
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    37.588
_exptl_absorpt_correction_T_max  0.6515
_exptl_absorpt_correction_T_min  0.0545
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'Bruker SHELXTL 6.12 (Sheldrick, 2001)'
_exptl_crystal_colour            grey
_exptl_crystal_density_diffrn    5.277
_exptl_crystal_description       needle
_exptl_crystal_F_000             940
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.324
_refine_diff_density_min         -0.988
_refine_diff_density_rms         0.243
_refine_ls_extinction_coef       0.00206(10)
_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   1.039
_refine_ls_matrix_type           full
_refine_ls_number_parameters     44
_refine_ls_number_reflns         1374
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0300
_refine_ls_R_factor_gt           0.0216
_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^)+(0.0196P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0428
_refine_ls_wR_factor_ref         0.0456
_reflns_number_gt                1171
_reflns_number_total             1374
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ic202580m_si_002_2.cif
_cod_data_source_block           Sr2Zn2As3
_cod_database_code               4328428