Structures and Properties of Copper Alkene Complexes. Preorganization Effects and the Binding of Different Isomers of Cyclododecatriene to Copper Triflate
Bellott, Brian J.; Girolami, Gregory S.; Organometallics 28 (2009) 2046–; doi:10.1021/om801078c

data_4068763
_publ_section_title
;
 Structures and Properties of Copper Alkene Complexes. Preorganization
 Effects and the Binding of Different Isomers of Cyclododecatriene to
 Copper Triflate
;
_journal_issue                   7
_journal_name_full               Organometallics
_journal_page_first              2046
_journal_paper_doi               10.1021/om801078c
_journal_volume                  28
_journal_year                    2009
_chemical_formula_sum            'C13 H18 Cu F3 O3 S'
_chemical_formula_weight         374.87
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           36
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'C 2c -2'
_symmetry_space_group_name_H-M   'C m c 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.345(3)
_cell_length_b                   9.915(3)
_cell_length_c                   13.767(4)
_cell_measurement_reflns_used    788
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      28.08
_cell_measurement_theta_min      2.73
_cell_volume                     1548.6(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0886
_diffrn_reflns_av_sigmaI/netI    0.0796
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            9332
_diffrn_reflns_theta_full        28.08
_diffrn_reflns_theta_max         28.08
_diffrn_reflns_theta_min         2.73
_exptl_absorpt_coefficient_mu    1.582
_exptl_absorpt_correction_T_max  0.954
_exptl_absorpt_correction_T_min  0.578
_exptl_absorpt_correction_type   integration
_exptl_crystal_density_diffrn    1.608
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             768
_exptl_crystal_size_max          0.56
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.253
_refine_diff_density_min         -0.255
_refine_diff_density_rms         0.046
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.016(17)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.834
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     224
_refine_ls_number_reflns         1956
_refine_ls_number_restraints     320
_refine_ls_restrained_S_all      0.873
_refine_ls_R_factor_all          0.0491
_refine_ls_R_factor_gt           0.0295
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0170P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0514
_refine_ls_wR_factor_ref         0.0529
_reflns_number_gt                1280
_reflns_number_total             1956
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om801078c_si_004.cif
_cod_data_source_block           f24oface
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        1548.6(7)
_cod_original_sg_symbol_H-M      Cmc2(1)
_cod_database_code               4068763