Geometric control of nuclearity in copper(i)/dioxygen chemistry.
Abe, Tsukasa; Morimoto, Yuma; Tano, Tetsuro; Mieda, Kaoru; Sugimoto, Hideki; Fujieda, Nobutaka; Ogura, Takashi; Itoh, Shinobu; Inorganic chemistry 53 (2014) 8786–8794; doi:10.1021/ic501461n

data_4340730
_publ_section_title
;
 Geometric control of nuclearity in copper(i)/dioxygen chemistry.
;
_journal_issue                   16
_journal_name_full               'Inorganic chemistry'
_journal_page_first              8786
_journal_page_last               8794
_journal_paper_doi               10.1021/ic501461n
_journal_volume                  53
_journal_year                    2014
_chemical_formula_sum            'C19 H25 Cl2 Cu N3'
_chemical_formula_weight         449.88
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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
_cell_angle_alpha                103.3348(12)
_cell_angle_beta                 107.8659(10)
_cell_angle_gamma                107.1679(12)
_cell_formula_units_Z            4
_cell_length_a                   11.4341(4)
_cell_length_b                   13.7012(6)
_cell_length_c                   14.2858(5)
_cell_measurement_reflns_used    15607
_cell_measurement_temperature    103
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      3.02
_cell_volume                     1904.01(13)
_computing_cell_refinement       'RAPID AUTO'
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_data_reduction        'RAPID AUTO'
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      103
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0275
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            18704
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.434
_exptl_absorpt_correction_T_max  0.866
_exptl_absorpt_correction_T_min  0.755
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            unknown
_exptl_crystal_density_diffrn    1.500
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             892.00
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.990
_refine_diff_density_min         -0.590
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.931
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     451
_refine_ls_number_reflns         8631
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0341
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1230
_reflns_number_gt                7152
_reflns_number_total             8631
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ic501461n_si_001.cif
_cod_data_source_block           CuIIL6Cl2
_cod_depositor_comments
'Adding full bibliography for 4340728--4340732.cif.'
_cod_original_cell_volume        1904.02(13)
_cod_database_code               4340730