A novel copper(II) complex of a tripodal ligand with phenolate-phenol interligand, intramolecular hydrogen bonding
Mathrubootham, Vaidyanathan; Addison, Anthony W.; Holman, K. Travis; Sinn, Ekkehard; Thompson, Laurence K.; Dalton Transactions  (2009) 8111–8116; doi:10.1039/b910188h

data_7002325
_publ_section_title
;
 A novel copper(II) complex of a tripodal ligand with phenolate-phenol
 interligand, intramolecular hydrogen bonding
;
_journal_issue                   38
_journal_name_full               'Dalton Transactions'
_journal_page_first              8111
_journal_page_last               8116
_journal_paper_doi               10.1039/b910188h
_journal_year                    2009
_chemical_formula_moiety         'C32 H35 Cu2 N6 O4, Cl O4, C2 H3 N'
_chemical_formula_sum            'C34 H38 Cl Cu2 N7 O8'
_chemical_formula_weight         835.24
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                115.514(2)
_cell_angle_beta                 101.644(2)
_cell_angle_gamma                99.473(2)
_cell_formula_units_Z            2
_cell_length_a                   10.6923(10)
_cell_length_b                   13.9323(13)
_cell_length_c                   13.9809(13)
_cell_measurement_reflns_used    7655
_cell_measurement_temperature    185(2)
_cell_measurement_theta_max      28.20
_cell_measurement_theta_min      2.21
_cell_volume                     1764.8(3)
_computing_cell_refinement       'SAINT, Bruker-AXS'
_computing_data_collection       'SMART, Bruker-AXS'
_computing_data_reduction        'SAINT, Bruker-AXS'
_computing_molecular_graphics
'X-SEED, L.Barbour (1999); http://x-seed.net/'
_computing_publication_material  'SHELXL-97-2, G. Sheldrick (1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      185(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Siemens SMART 1K CCD'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0324
_diffrn_reflns_av_sigmaI/netI    0.0459
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            18616
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         1.69
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_type              'Siemens SMART 1K CCD'
_exptl_absorpt_coefficient_mu    1.343
_exptl_absorpt_correction_T_max  0.8555
_exptl_absorpt_correction_T_min  0.5532
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS, G. Sheldrick (1999)'
_exptl_crystal_colour            'dark blue/green'
_exptl_crystal_density_diffrn    1.572
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             860
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.417
_refine_diff_density_min         -0.400
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     512
_refine_ls_number_reflns         7661
_refine_ls_number_restraints     94
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0550
_refine_ls_R_factor_gt           0.0374
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0475P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0847
_refine_ls_wR_factor_ref         0.0893
_reflns_number_gt                5976
_reflns_number_total             7661
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b910188h.txt
_cod_data_source_block           692208
_cod_database_code               7002325