Growing Crystalline Chalcogenidoarsenates in Surfactants: From Zero-Dimensional Cluster to Three-Dimensional Framework
Wei-Wei Xiong; Eashwer Umesh Athresh; Yu Ting Ng; Junfeng Ding; Tom Wu; Qichun Zhang; Journal of the American Chemical Society 135 (2013) 1256–1259; doi:10.1021/ja3116179

data_4119242
_publ_section_title
;
 Growing Crystalline Chalcogenidoarsenates in Surfactants: From
 Zero-Dimensional Cluster to Three-Dimensional Framework
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              1256
_journal_page_last               1259
_journal_paper_doi               10.1021/ja3116179
_journal_volume                  135
_journal_year                    2013
_chemical_formula_moiety         'As2 Cu3 S5 C2 H9 N2'
_chemical_formula_sum            'C2 H9 As2 Cu3 N2 S5'
_chemical_formula_weight         561.91
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                78.118(6)
_cell_angle_beta                 77.984(6)
_cell_angle_gamma                71.816(5)
_cell_formula_units_Z            2
_cell_length_a                   6.166(2)
_cell_length_b                   9.604(4)
_cell_length_c                   10.790(4)
_cell_measurement_reflns_used    1336
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      2.75
_cell_volume                     586.9(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'DIAMOND. Version 3.0. Crystal Impact'
_computing_publication_material  'Windows Word 2003'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.943
_diffrn_measured_fraction_theta_max 0.943
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \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  0.0373
_diffrn_reflns_av_sigmaI/netI    0.0699
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            3061
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.95
_exptl_absorpt_coefficient_mu    11.805
_exptl_absorpt_correction_T_max  0.6532
_exptl_absorpt_correction_T_min  0.1454
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    3.179
_exptl_crystal_description       flake
_exptl_crystal_F_000             466
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.02
_refine_diff_density_max         3.218
_refine_diff_density_min         -2.207
_refine_diff_density_rms         0.625
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     91
_refine_ls_number_reflns         1960
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.1064
_refine_ls_R_factor_gt           0.0850
_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^)+(0.2142P)^2^+21.5491P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2719
_refine_ls_wR_factor_ref         0.3104
_reflns_number_gt                1486
_reflns_number_total             1960
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja3116179_si_004.cif
_cod_data_source_block           x
_cod_database_code               4119242