Synthesis of arsenic-rich Asnligand complexes from yellow arsenic
Graßl, C.; Bodensteiner, M.; Zabel, M.; Scheer, M.; Chem. Sci. 6 (2015) 1379–; doi:10.1039/C4SC03543G

data_1518498
_publ_section_title
;
 Synthesis of arsenic-rich Asnligand complexes from yellow arsenic
;
_journal_issue                   2
_journal_name_full               'Chem. Sci.'
_journal_page_first              1379
_journal_paper_doi               10.1039/C4SC03543G
_journal_volume                  6
_journal_year                    2015
_chemical_formula_moiety         'As10 C68 Co4'
_chemical_formula_sum            'C68 H116 As10 Co4'
_chemical_formula_weight         1918.52
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             2014-10-10
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2014.09.19 svn.r3010 for OlexSys, GUI svn.r4874)
;
_audit_update_record
;
2014-10-10 deposited with the CCDC.
2014-12-05 downloaded from the CCDC.
;
_cell_angle_alpha                62.530(5)
_cell_angle_beta                 76.535(4)
_cell_angle_gamma                79.819(4)
_cell_formula_units_Z            1
_cell_length_a                   10.3921(5)
_cell_length_b                   14.3707(7)
_cell_length_c                   14.8262(8)
_cell_measurement_temperature    123(2)
_cell_volume                     1904.35(19)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_diffrn_ambient_temperature      123.0(10)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.972
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0363
_diffrn_reflns_av_unetI/netI     0.0280
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            22490
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         70.824
_diffrn_reflns_theta_min         3.411
_exptl_absorpt_coefficient_mu    11.799
_exptl_absorpt_correction_T_max  0.524
_exptl_absorpt_correction_T_min  0.202
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
Analytical numeric absorption correction using a multifaceted crystal
            model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.673
_exptl_crystal_description       block
_exptl_crystal_F_000             962
_exptl_crystal_size_max          0.226
_exptl_crystal_size_mid          0.121
_exptl_crystal_size_min          0.078
_refine_diff_density_max         1.703
_refine_diff_density_min         -0.977
_refine_diff_density_rms         0.156
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     367
_refine_ls_number_reflns         7152
_refine_ls_number_restraints     204
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0877
_refine_ls_R_factor_gt           0.0796
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1238P)^2^+10.9088P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2268
_refine_ls_wR_factor_ref         0.2345
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6108
_reflns_number_total             7152
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c4sc03543g1.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 1518346--1518500.cif.'
_cod_database_code               1518498
_shelxl_version_number           2014/6
_olex2_refinement_description
;
1. Uiso/Uaniso restraints and constraints
C1 \\sim C2 \\sim C3 \\sim C4 \\sim C5 \\sim C6 \\sim C7 \\sim C8 \\sim C9
\\sim C10 \\sim C11 \\sim C12 \\sim C13 \\sim C15 \\sim C16 \\sim C17 \\sim C18
\\sim C19 \\sim C20 \\sim C21 \\sim C22 \\sim C23 \\sim C24 \\sim C25 \\sim C26
\\sim C27 \\sim C28 \\sim C29 \\sim C30 \\sim C31 \\sim C32 \\sim C33 \\sim C34
\\sim C14: within 2A with sigma of 0.005 and sigma for terminal atoms of 0.005
2. Others
 Fixed X: C14(0.320701)
 Fixed Y: C14(0.0937)
 Fixed Z: C14(0.8825)
;
_shelx_res_checksum              55563
_olex2_submission_special_instructions 'No special instructions were received'