A Bis-Acetonitrile Two-Coordinate Copper(I) Complex: Synthesis and Characterization of Highly Soluble B(C6F5)4- Salts of [Cu(MeCN)2]+ and [Cu(MeCN)4]+
Hong-Chang Liang; Eunsuk Kim; Christopher D. Incarvito; Arnold L. Rheingold; Kenneth D. Karlin; Inorganic Chemistry 41 (2002) 2209–2212; doi:10.1021/ic010816g

data_4317845
_publ_contact_author
;
       Dr. Kenneth D Karlin
       Department of Chemistry
       Johns Hopkins University
       Baltimore, MD 21218
       USA
;
_publ_contact_author_email       karlin@jhu.edu
_publ_contact_author_fax         '+410 516 8420'
_publ_contact_author_phone       '+410 516 8027'
_publ_section_title
;
 A Bis-Acetonitrile Two-Coordinate Copper(I) Complex: Synthesis and
 Characterization of Highly Soluble B(C6F5)4- Salts of [Cu(MeCN)2]+ and
 [Cu(MeCN)4]+
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2209
_journal_page_last               2212
_journal_paper_doi               10.1021/ic010816g
_journal_volume                  41
_journal_year                    2002
_chemical_formula_sum            'C28 H6 B Cu F20 N2'
_chemical_formula_weight         824.70
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 118.2620(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.7183(16)
_cell_length_b                   8.2444(7)
_cell_length_c                   19.8057(16)
_cell_measurement_temperature    173(2)
_cell_volume                     2835.9(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      173(2)
_diffrn_measured_fraction_theta_full 0.894
_diffrn_measured_fraction_theta_max 0.894
_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  0.0285
_diffrn_reflns_av_sigmaI/netI    0.0379
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            6814
_diffrn_reflns_theta_full        28.32
_diffrn_reflns_theta_max         28.32
_diffrn_reflns_theta_min         2.33
_exptl_absorpt_coefficient_mu    0.928
_exptl_absorpt_correction_T_max  0.8733
_exptl_absorpt_correction_T_min  0.8361
_exptl_absorpt_correction_type   'Empirical from SADABS'
_exptl_crystal_colour            colorlss
_exptl_crystal_density_diffrn    1.932
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             1608
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.301
_refine_diff_density_min         -0.411
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.178
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     238
_refine_ls_number_reflns         3156
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.178
_refine_ls_R_factor_all          0.0465
_refine_ls_R_factor_gt           0.0343
_refine_ls_shift/su_max          0.442
_refine_ls_shift/su_mean         0.009
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0462P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0903
_refine_ls_wR_factor_ref         0.0972
_reflns_number_gt                2544
_reflns_number_total             3156
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic010816g.cif
_cod_data_source_block           kdk43
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               4317845