Redox-Adaptable Copper Hosts. Pyridazine-Linked Cryptands Accommodate Copper in a Range of Redox States
Sally Brooker; Janna D. Ewing; Tanya K. Ronson; Charles J. Harding; Jane Nelson; David J. Speed; Inorganic Chemistry 42 (2003) 2764–2773; doi:10.1021/ic0261124

data_4313483
_publ_section_title
;
 Redox-Adaptable Copper Hosts. Pyridazine-Linked Cryptands Accommodate
 Copper in a Range of Redox States
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2764
_journal_page_last               2773
_journal_paper_doi               10.1021/ic0261124
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C30 H36 B2 Cu F8 N14'
_chemical_formula_weight         829.89
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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                82.694(5)
_cell_angle_beta                 86.851(6)
_cell_angle_gamma                75.134(5)
_cell_formula_units_Z            4
_cell_length_a                   9.400(4)
_cell_length_b                   13.640(5)
_cell_length_c                   29.938(12)
_cell_measurement_temperature    168(2)
_cell_volume                     3679(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      168(2)
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device_type  'Bruker SMART area detector'
_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  0.0966
_diffrn_reflns_av_sigmaI/netI    0.2027
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            47333
_diffrn_reflns_theta_full        26.42
_diffrn_reflns_theta_max         26.42
_diffrn_reflns_theta_min         1.95
_exptl_absorpt_coefficient_mu    0.679
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.88
_exptl_absorpt_correction_type   Semi-empirical(SADABS)
_exptl_crystal_colour            Lime
_exptl_crystal_density_diffrn    1.498
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             1700
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.706
_refine_diff_density_min         -0.649
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.817
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     991
_refine_ls_number_reflns         14607
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.817
_refine_ls_R_factor_all          0.1476
_refine_ls_R_factor_gt           0.0505
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0379P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0865
_refine_ls_wR_factor_ref         0.1008
_reflns_number_gt                6354
_reflns_number_total             14607
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0261124rom20030109_095534_4.cif
_cod_data_source_block           tagp
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        3679(2)
_cod_database_code               4313483