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_4340729
_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_moiety         'C20 H29 Cl2 Cu N3 O'
_chemical_formula_sum            'C20 H29 Cl2 Cu N3 O'
_chemical_formula_weight         461.92
_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                97.4074(11)
_cell_angle_beta                 91.2319(10)
_cell_angle_gamma                103.1567(10)
_cell_formula_units_Z            2
_cell_length_a                   7.4178(3)
_cell_length_b                   9.9823(4)
_cell_length_c                   14.4429(6)
_cell_measurement_reflns_used    9672
_cell_measurement_temperature    103
_cell_measurement_theta_max      27.46
_cell_measurement_theta_min      3.10
_cell_volume                     1031.25(7)
_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  'CRYSTALS (Carruthers, et al., 1999)'
_computing_structure_solution    'SIR2004 (Burla, et al., 2005)'
_diffrn_ambient_temperature      103
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0236
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            10205
_diffrn_reflns_theta_full        27.45
_diffrn_reflns_theta_max         27.46
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.333
_exptl_absorpt_correction_T_max  0.766
_exptl_absorpt_correction_T_min  0.617
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.487
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             482.00
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.200
_refine_diff_density_max         1.580
_refine_diff_density_min         -0.473
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.623
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_parameters     276
_refine_ls_number_reflns         4681
_refine_ls_R_factor_gt           0.0411
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[0.0010Fo^2^ + 1.0000\s(Fo^2^)]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1251
_reflns_number_gt                4490
_reflns_number_total             4681
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ic501461n_si_001.cif
_cod_data_source_block           CuIIL7Cl2
_cod_depositor_comments
'Adding full bibliography for 4340728--4340732.cif.'
_cod_original_cell_volume        1031.24(7)
_cod_database_code               4340729