Synthesis, Structural Characterization, Reactivity, and Catalytic Properties of Copper(I) Complexes with a Series of Tetradentate Tripodal Tris(pyrazolylmethyl)amine Ligands.
Haldón, Estela; Delgado-Rebollo, Manuela; Prieto, Auxiliadora; Alvarez, Eleuterio; Maya, Celia; Nicasio, M. Carmen; Pérez, Pedro J; Inorganic chemistry 53 (2014) 4192–4201; doi:10.1021/ic500311y

data_4338060
_publ_section_title
;
 Synthesis, Structural Characterization, Reactivity, and Catalytic
 Properties of Copper(I) Complexes with a Series of Tetradentate Tripodal
 Tris(pyrazolylmethyl)amine Ligands.
;
_journal_issue                   8
_journal_name_full               'Inorganic chemistry'
_journal_page_first              4192
_journal_page_last               4201
_journal_paper_doi               10.1021/ic500311y
_journal_volume                  53
_journal_year                    2014
_chemical_formula_sum            'C12 H15 Cu2 I2 N7'
_chemical_formula_weight         638.21
_chemical_name_systematic
; 

 ? 

;
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3'
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            18
_cell_length_a                   31.9572(9)
_cell_length_b                   31.9572(9)
_cell_length_c                   9.5202(3)
_cell_measurement_reflns_used    8961
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      33.03
_cell_measurement_theta_min      2.26
_cell_volume                     8420.0(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0491
_diffrn_reflns_av_sigmaI/netI    0.0375
_diffrn_reflns_limit_h_max       49
_diffrn_reflns_limit_h_min       -48
_diffrn_reflns_limit_k_max       48
_diffrn_reflns_limit_k_min       -49
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            36071
_diffrn_reflns_theta_full        33.30
_diffrn_reflns_theta_max         33.30
_diffrn_reflns_theta_min         2.21
_exptl_absorpt_coefficient_mu    5.581
_exptl_absorpt_correction_T_max  0.747
_exptl_absorpt_correction_T_min  0.681
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;

SADABS, Bruker (2006). APEX 2. Version 2.1. Bruker Analytical

 X-ray Solutions, Madison, Wisconsin, USA.

;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.265
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             5400
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.11
_platon_squeeze_details
;

?

;
_refine_diff_density_max         0.827
_refine_diff_density_min         -0.842
_refine_diff_density_rms         0.187
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         7222
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0352
_refine_ls_R_factor_gt           0.0261
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0194P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0506
_refine_ls_wR_factor_ref         0.0530
_reflns_number_gt                5941
_reflns_number_total             7222
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic500311y_si_004.cif
_cod_data_source_block           mcn1113a
_cod_depositor_comments
'Adding full bibliography for 4338055--4338060.cif.'
_cod_database_code               4338060