Synthesis and Properties of "Sandwich" Diimine-Coinage Metal Ethylene Complexes.
Klimovica, Kristine; Kirschbaum, Kristin; Daugulis, Olafs; Organometallics 35 (2016) 2938–2943; doi:10.1021/acs.organomet.6b00487

data_4088848
_publ_section_title
;
 Synthesis and Properties of &quot;Sandwich&quot; Diimine-Coinage Metal
 Ethylene Complexes.
;
_journal_issue                   17
_journal_name_full               Organometallics
_journal_page_first              2938
_journal_page_last               2943
_journal_paper_doi               10.1021/acs.organomet.6b00487
_journal_volume                  35
_journal_year                    2016
_chemical_formula_moiety         'C38 H28 Cl4 N2 Cu, F3 O3 C S'
_chemical_formula_sum            'C39 H28 Cl4 Cu F3 N2 O3 S'
_chemical_formula_weight         867.03
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                85.000(3)
_cell_angle_beta                 88.881(3)
_cell_angle_gamma                87.642(3)
_cell_formula_units_Z            2
_cell_length_a                   11.7606(6)
_cell_length_b                   12.1587(6)
_cell_length_c                   12.8938(7)
_cell_measurement_reflns_used    5604
_cell_measurement_temperature    240(2)
_cell_measurement_theta_max      69.44
_cell_measurement_theta_min      3.76
_cell_volume                     1834.92(16)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      240(2)
_diffrn_measured_fraction_theta_full 0.961
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_device_type  'Apex Duo'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_unetI/netI     0.0249
_diffrn_reflns_Laue_measured_fraction_full 0.961
_diffrn_reflns_Laue_measured_fraction_max 0.961
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5368
_diffrn_reflns_point_group_measured_fraction_full 0.961
_diffrn_reflns_point_group_measured_fraction_max 0.961
_diffrn_reflns_theta_full        61.000
_diffrn_reflns_theta_max         61.000
_diffrn_reflns_theta_min         3.441
_diffrn_source                   ImuS
_exptl_absorpt_coefficient_mu    4.543
_exptl_absorpt_correction_T_max  0.753
_exptl_absorpt_correction_T_min  0.643
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
' TWINABS, (a) G.Sheldrick, 2002;(b) R.Blessing, Acta Cryst., 1995, A51,33'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.569
_exptl_crystal_description       plate
_exptl_crystal_F_000             880
_exptl_crystal_size_max          0.077
_exptl_crystal_size_mid          0.072
_exptl_crystal_size_min          0.014
_refine_diff_density_max         0.796
_refine_diff_density_min         -0.841
_refine_diff_density_rms         0.110
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.191
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     581
_refine_ls_number_reflns         5368
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.191
_refine_ls_R_factor_all          0.0742
_refine_ls_R_factor_gt           0.0497
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0677P)^2^+4.4389P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1274
_refine_ls_wR_factor_ref         0.1643
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4474
_reflns_number_total             5368
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            om6b00487_si_002.cif
_cod_data_source_block           2A5_twin5
_cod_database_code               4088848
_shelx_shelxl_version_number     2014/7
_exptl_twin_indexing_details     'CELL NOW, G. Sheldrick (2003)'
_exptl_twin_twinlaw_details
'180 degree rotation around rec. axis (1 0 1)'