Observation of reaction intermediates and kinetic mistakes in a remarkably slow self-assembly reaction.
Cangelosi, Virginia M; Carter, Timothy G; Zakharov, Lev N; Johnson, Darren W; Chemical communications (Cambridge, England) 34 (2009) 5606–5608; doi:10.1039/b914750k

data_7104765
_publ_section_title
;
 Observation of reaction intermediates and kinetic mistakes in a
 remarkably slow self-assembly reaction.
;
_journal_issue                   37
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              5606
_journal_page_last               5608
_journal_paper_doi               10.1039/b914750k
_journal_volume                  34
_journal_year                    2009
_chemical_formula_sum            'C24 H32 As2 Cl2 S4'
_chemical_formula_weight         669.48
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXLTL
_cell_angle_alpha                87.852(2)
_cell_angle_beta                 77.066(2)
_cell_angle_gamma                68.0790(10)
_cell_formula_units_Z            2
_cell_length_a                   8.4667(7)
_cell_length_b                   10.6932(9)
_cell_length_c                   17.0485(15)
_cell_measurement_reflns_used    3229
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.28
_cell_measurement_theta_min      2.34
_cell_volume                     1393.8(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'CCD area detector Bruker Apex'
_diffrn_measurement_method       'phi and omega 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  0.0306
_diffrn_reflns_av_sigmaI/netI    0.0413
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            15620
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         1.23
_exptl_absorpt_coefficient_mu    2.901
_exptl_absorpt_correction_T_max  0.7602
_exptl_absorpt_correction_T_min  0.6539
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.595
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             680
_exptl_crystal_size_max          0.16
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_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.741
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_refine_ls_matrix_type           full
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_refine_ls_number_reflns         6027
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_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0945
_refine_ls_R_factor_gt           0.0624
_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^)+(0.1102P)^2^+0.5461P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1638
_refine_ls_wR_factor_ref         0.1892
_reflns_number_gt                3993
_reflns_number_total             6027
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b914750k.txt
_cod_data_source_block           gr10
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7104765