Weakly Coordinated Zinc and Aluminum σ-Complexes of Copper(I)
Nako, Adi E.; Tan, Qian Wen; White, Andrew J. P.; Crimmin, Mark R.; Organometallics 33 (2014) 2685–; doi:10.1021/om500380k

data_4083487
_publ_section_title
;
 Weakly Coordinated Zinc and Aluminum \s-Complexes of Copper(I)
;
_journal_issue                   11
_journal_name_full               Organometallics
_journal_page_first              2685
_journal_paper_doi               10.1021/om500380k
_journal_volume                  33
_journal_year                    2014
_chemical_formula_moiety         'C46 H55 Cl4 Cu N4 Zn'
_chemical_formula_sum            'C46 H55 Cl4 Cu N4 Zn'
_chemical_formula_weight         934.65
_chemical_name_systematic
; 
 ? 
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                100.891(3)
_cell_angle_beta                 97.037(3)
_cell_angle_gamma                101.712(3)
_cell_formula_units_Z            2
_cell_length_a                   12.7453(4)
_cell_length_b                   12.7844(4)
_cell_length_c                   14.8223(5)
_cell_measurement_reflns_used    5558
_cell_measurement_temperature    173
_cell_measurement_theta_max      72.3480
_cell_measurement_theta_min      3.0480
_cell_volume                     2289.55(14)
_computing_cell_refinement       CrysAlisPro,
_computing_data_collection       CrysAlisPro,
_computing_data_reduction        CrysAlisPro,
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'CIFTAB-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      173
_diffrn_detector_area_resol_mean 10.4115
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.940
_diffrn_measurement_device_type  'Agilent Xcalibur PX Ultra A'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0251
_diffrn_reflns_av_unetI/netI     0.0392
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.940
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            13915
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.940
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.644
_diffrn_reflns_theta_min         3.080
_diffrn_source                   'Enhance Ultra (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    3.632
_exptl_absorpt_correction_T_max  0.830
_exptl_absorpt_correction_T_min  0.670
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET) 
(compiled Feb  1 2013,16:14:44) 
Analytical numeric absorption correction using a multifaceted crystal 
model based on expressions derived by R.C. Clark & J.S. Reid. 
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) 
;
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.356
_exptl_crystal_description       tablets
_exptl_crystal_F_000             972
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.971
_refine_diff_density_min         -0.459
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     551
_refine_ls_number_reflns         8686
_refine_ls_number_restraints     70
_refine_ls_restrained_S_all      1.103
_refine_ls_R_factor_all          0.0485
_refine_ls_R_factor_gt           0.0397
_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^)+(0.0513P)^2^+1.4321P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1055
_refine_ls_wR_factor_ref         0.1113
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7335
_reflns_number_total             8686
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            om500380k_si_003.cif
_cod_data_source_block           4
_cod_depositor_comments
'Adding full bibliography for 4083485--4083487.cif.'
_cod_original_cell_volume        2289.55(13)
_cod_database_code               4083487
_shelxl_version_number           2013-4