Fixing Carbon Dioxide with Copper: Crystal Structure of [LCu(μ-C2O4)CuL][Ph4B]2 (L = N,N',N''-Triallyl-1,4,7-triazacyclononane)
Louis J. Farrugia; Stefan Lopinski; Paul A. Lovatt; Robert D. Peacock; Inorganic Chemistry 40 (2001) 558–559; doi:10.1021/ic000418y

data_4319196
_publ_section_title
;
 Fixing Carbon Dioxide with Copper: Crystal Structure of
 [LCu(\m-C2O4)CuL][Ph4B]2 (L = N,N',N''-Triallyl-1,4,7-triazacyclononane)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              558
_journal_page_last               559
_journal_paper_doi               10.1021/ic000418y
_journal_volume                  40
_journal_year                    2001
_chemical_formula_moiety         'C32 H54 Cu2 N6 O4, 2(C24 H20 B)'
_chemical_formula_structural
'CU2 (C H2)9 N3 (C2 H3)3 (C2 O4) (B (C6 H5)4)2'
_chemical_formula_sum            'C80 H94 B2 Cu2 N6 O4'
_chemical_formula_weight         1352.31
_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_conform_dict_location     ftp://ftp.iucr.org/cifdics/cif_core2.1beta.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.1beta3
_audit_creation_date             1998-10-05T13:57:15-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                105.789(12)
_cell_angle_beta                 99.798(11)
_cell_angle_gamma                110.295(7)
_cell_formula_units_Z            1
_cell_length_a                   11.3469(10)
_cell_length_b                   11.7724(13)
_cell_length_c                   15.516(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    292(2)
_cell_measurement_theta_max      20.8
_cell_measurement_theta_min      17.5
_cell_measurement_wavelength     0.71073
_cell_volume                     1788.4(5)
_computing_cell_refinement       'CAD4 Express (Enraf Nonius, 1992)'
_computing_data_collection       'CAD4 Express (Enraf Nonius, 1992)'
_computing_data_reduction        'XCAD4 (Harms, 1996)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      292(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       'Enraf Nonius TurboCAD4'
_diffrn_measurement_method       'non-profiled omega scans'
_diffrn_orient_matrix_type
;
   x-axis points to radiation source
   the matrix supplied is specified in reciprocal space
;
_diffrn_orient_matrix_UB_11      -0.72542E-1
_diffrn_orient_matrix_UB_12      -0.34257E-1
_diffrn_orient_matrix_UB_13      0.27254E-1
_diffrn_orient_matrix_UB_21      0.38884E-1
_diffrn_orient_matrix_UB_22      -0.58312E-1
_diffrn_orient_matrix_UB_23      0.01661
_diffrn_orient_matrix_UB_31      0.53709E-1
_diffrn_orient_matrix_UB_32      0.69544E-1
_diffrn_orient_matrix_UB_33      0.06236
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0232
_diffrn_reflns_av_sigmaI/netI    0.0636
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -2
_diffrn_reflns_number            7243
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.82
_diffrn_standards_decay_%        13
_diffrn_standards_interval_time  120
_diffrn_standards_number         6
_exptl_absorpt_coefficient_mu    0.649
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.256
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             716
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.671
_refine_diff_density_min         -0.449
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     376
_refine_ls_number_reflns         6265
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.1061
_refine_ls_R_factor_gt           0.0625
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1564
_refine_ls_wR_factor_ref         0.1716
_reflns_number_gt                3785
_reflns_number_total             6265
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic000418y.cif
_cod_data_source_block           cuox2[LCu(mu-C2O4)CuL][BPh4]2(1)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_original_cell_volume        1788.5(4)
_cod_database_code               4319196
_diffrn_standards_decay_corr_max 1.143
_diffrn_standards_decay_corr_min 1