Mechanistic variety in zirconium-catalyzed bond-forming reaction of arsines
Roering, Andrew J.; Davidson, Jillian J.; MacMillan, Samantha N.; Tanski, Joseph M.; Waterman, Rory; Dalton Transactions  (2008) 4488–4498; doi:10.1039/b718050k

data_7003656
_publ_section_title
;
 Mechanistic variety in zirconium-catalyzed bond-forming reaction of
 arsines
;
_journal_issue                   33
_journal_name_full               'Dalton Transactions'
_journal_page_first              4488
_journal_page_last               4498
_journal_paper_doi               10.1039/b718050k
_journal_year                    2008
_chemical_formula_sum            'C43 H52 As4'
_chemical_formula_weight         868.53
_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           SHELXL-97
_cell_angle_alpha                90.180(2)
_cell_angle_beta                 96.133(2)
_cell_angle_gamma                116.656(2)
_cell_formula_units_Z            2
_cell_length_a                   12.2517(18)
_cell_length_b                   12.4234(19)
_cell_length_c                   14.266(2)
_cell_measurement_reflns_used    2059
_cell_measurement_temperature    125(2)
_cell_measurement_theta_max      29.65
_cell_measurement_theta_min      2.22
_cell_volume                     1926.3(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      125(2)
_diffrn_measured_fraction_theta_full 0.908
_diffrn_measured_fraction_theta_max 0.908
_diffrn_measurement_device_type  'CCD area detector'
_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  0.0331
_diffrn_reflns_av_sigmaI/netI    0.0792
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            23292
_diffrn_reflns_theta_full        30.08
_diffrn_reflns_theta_max         30.08
_diffrn_reflns_theta_min         1.44
_exptl_absorpt_coefficient_mu    3.469
_exptl_absorpt_correction_T_max  0.7230
_exptl_absorpt_correction_T_min  0.5586
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   twinabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.497
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             884
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.389
_refine_diff_density_min         -1.538
_refine_diff_density_rms         0.226
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     436
_refine_ls_number_reflns         14569
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0858
_refine_ls_R_factor_gt           0.0361
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0617P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0934
_refine_ls_wR_factor_ref         0.1068
_reflns_number_gt                8531
_reflns_number_total             10292
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b718050k.txt
_cod_data_source_block           rw537as_0t
_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_cell_volume        1926.2(5)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7003656