Synthesis of chiral multidentate tertiary arsines with As4 or As6 donor atoms
Doyle, Roy J.; Habermehl, Nicole; Salem, Geoffrey; Willis, Anthony C.; Journal of the Chemical Society, Dalton Transactions  (2000) 3603–; doi:10.1039/b003981k

data_7009836
_publ_section_title
;
 Synthesis of chiral multidentate tertiary arsines with As4 or As6
 donor atoms
;
_journal_issue                   20
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              3603
_journal_paper_doi               10.1039/b003981k
_journal_year                    2000
_chemical_formula_moiety         ' C23 H35 As4 Cl3 Co +, F6 P - '
_chemical_formula_sum            'C23 H35 As4 Cl3 Co F6 P'
_chemical_formula_weight         921.47
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_audit_creation_date             1998-12-08
_audit_creation_method           'by teXsan v1.8'
_audit_update_record
;
2000-05-19  acw edits cif
2000-05-19  passes checkcif tests with minor warnings
;
_cell_angle_alpha                90
_cell_angle_beta                 106.44(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.284(3)
_cell_length_b                   13.369(5)
_cell_length_c                   13.437(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      19.3
_cell_measurement_theta_min      14.2
_cell_volume                     1599.6(10)
_computing_cell_refinement       xtal_LATCON
_computing_data_collection
;
Philips PW1100/20 software 1976
;
_computing_data_reduction        xtal_DIFDAT_ABSORB_ADDREF
_computing_publication_material  'teXsan (MSC, 1992-1997)'
_computing_structure_refinement  'teXsan (MSC, 1992-1997)'
_computing_structure_solution
;
SIR92 (Altomare, et. al. 1994)
;
_diffrn_ambient_temperature      296.2
_diffrn_measurement_device_type  'Philips PW1100/20'
_diffrn_measurement_method       \w-2\q
_diffrn_orient_matrix_UB_11      0.00000
_diffrn_orient_matrix_UB_12      0.00000
_diffrn_orient_matrix_UB_13      0.00000
_diffrn_orient_matrix_UB_21      0.00000
_diffrn_orient_matrix_UB_22      0.00000
_diffrn_orient_matrix_UB_23      0.00000
_diffrn_orient_matrix_UB_31      0.00000
_diffrn_orient_matrix_UB_32      0.00000
_diffrn_orient_matrix_UB_33      0.00000
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.07867
_diffrn_reflns_av_sigmaI/netI    0.040
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5047
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         30.11
_diffrn_reflns_theta_min         2.75
_diffrn_standards_decay_%        2
_diffrn_standards_interval_time  180
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    4.994
_exptl_absorpt_correction_T_max  0.506
_exptl_absorpt_correction_T_min  0.308
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
analytical (de Meulenaer & Tompa, 1965)
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.913
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             904.00
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.21
_refine_diff_density_min         -1.34
_refine_ls_abs_structure_details
;
Absolute structure determined by comparative refinement.
Refinement of a model with coordinates transformed by (-x,-y,-z)
yielded R = 0.0531, wR = 0.0595, S = 2.270.
;
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   2.048
_refine_ls_goodness_of_fit_ref   2.240
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     342
_refine_ls_number_reflns         3848
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0673
_refine_ls_R_factor_gt           0.0527
_refine_ls_shift/su_max          0.0124
_refine_ls_shift/su_mean         0.0022
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00022|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0606
_refine_ls_wR_factor_ref         0.0584
_reflns_number_gt                3848
_reflns_number_total             4867
_reflns_threshold_expression     I>3.00\s(I)
_cod_data_source_file            b003981k.txt
_cod_data_source_block           rxd11_from_pw1100/20
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(Fo) +
0.00022|Fo|^2^]' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 1/[\s^2^(Fo) + 0.00022|Fo|^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1599.6(9)
_cod_original_sg_symbol_H-M      'P 21       '
_cod_original_formula_sum        'C23 H35 As4 Cl3 Co F6 P '
_cod_database_code               7009836