PdCl(2)-promoted reactions of diaryl-substituted methylenecyclopropanes.
Qi, Ming-Hui; Shao, Li-Xiong; Shi, Min; Dalton transactions (Cambridge, England : 2003) 39 (2010) 8829–8834; doi:10.1039/c0dt00059k

data_7025938
_publ_section_title
;
 PdCl(2)-promoted reactions of diaryl-substituted methylenecyclopropanes.
;
_journal_issue                   37
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8829
_journal_page_last               8834
_journal_paper_doi               10.1039/c0dt00059k
_journal_volume                  39
_journal_year                    2010
_chemical_formula_sum            'C32 H26 Br4 Pd2'
_chemical_formula_weight         942.97
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                88.057(4)
_cell_angle_beta                 77.018(3)
_cell_angle_gamma                82.383(3)
_cell_formula_units_Z            2
_cell_length_a                   9.3228(16)
_cell_length_b                   12.311(2)
_cell_length_c                   14.328(2)
_cell_measurement_reflns_used    2013
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      45.485
_cell_measurement_theta_min      4.805
_cell_volume                     1588.3(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_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      293(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_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  0.0322
_diffrn_reflns_av_sigmaI/netI    0.0899
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            8721
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.46
_exptl_absorpt_coefficient_mu    6.183
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.60127
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs-Bruker
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.972
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             900
_exptl_crystal_size_max          0.256
_exptl_crystal_size_mid          0.103
_exptl_crystal_size_min          0.094
_refine_diff_density_max         1.780
_refine_diff_density_min         -1.095
_refine_diff_density_rms         0.241
_refine_ls_extinction_coef       0.0021(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     344
_refine_ls_number_reflns         6108
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.098
_refine_ls_R_factor_all          0.1114
_refine_ls_R_factor_gt           0.0786
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1565P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2723
_refine_ls_wR_factor_ref         0.2863
_reflns_number_gt                3766
_reflns_number_total             6108
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0dt00059k.txt
_cod_data_source_block           cd28335
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        1588.3(5)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7025938