Copper complexes of a novel non-innocent quadridentate ligand
Gojko Buncic; Zhiguang Xiao; Simon C. Drew; Jonathan M. White; Anthony G. Wedd; Paul S. Donnelly; Chem.Commun. 48 (2012) 2570–; doi:10.1039/c2cc16658e

data_7107433
_publ_section_title
;
 Copper complexes of a novel non-innocent quadridentate ligand
;
_journal_name_full               Chem.Commun.
_journal_page_first              2570
_journal_paper_doi               10.1039/c2cc16658e
_journal_volume                  48
_journal_year                    2012
_chemical_formula_sum            'C43 H47 B2 Cu2 F8 N9 O'
_chemical_formula_weight         1006.60
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                 100.8580(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.80060(10)
_cell_length_b                   28.0293(4)
_cell_length_c                   17.9337(3)
_cell_measurement_reflns_used    9201
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      73.0720
_cell_measurement_theta_min      2.9608
_cell_volume                     4344.59(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      130(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.0278
_diffrn_reflns_av_sigmaI/netI    0.0382
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            18176
_diffrn_reflns_theta_full        73.22
_diffrn_reflns_theta_max         73.22
_diffrn_reflns_theta_min         2.96
_exptl_absorpt_coefficient_mu    1.912
_exptl_absorpt_correction_T_max  0.876
_exptl_absorpt_correction_T_min  0.633
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan 5 2010,16:28:46)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
;
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.539
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2064
_exptl_crystal_size_max          0.3698
_exptl_crystal_size_mid          0.1720
_exptl_crystal_size_min          0.0700
_refine_diff_density_max         0.644
_refine_diff_density_min         -0.564
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     618
_refine_ls_number_reflns         8496
_refine_ls_number_restraints     42
_refine_ls_restrained_S_all      1.124
_refine_ls_R_factor_all          0.0554
_refine_ls_R_factor_gt           0.0412
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0698P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1093
_refine_ls_wR_factor_ref         0.1159
_reflns_number_gt                6480
_reflns_number_total             8496
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2cc16658e.txt
_cod_data_source_block           jmwpd135
_cod_database_code               7107433