Dicarboxylate Recognition Properties of a Dinuclear Copper(II) Cryptate.
Mateus, Pedro; Delgado, Rita; André, Vânia; Duarte, M. Teresa; Inorganic chemistry 54 (2015) 229–240; doi:10.1021/ic502230q

data_4341886
_publ_section_title
;
 Dicarboxylate Recognition Properties of a Dinuclear Copper(II) Cryptate.
;
_journal_issue                   1
_journal_name_full               'Inorganic chemistry'
_journal_page_first              229
_journal_page_last               240
_journal_paper_doi               10.1021/ic502230q
_journal_volume                  54
_journal_year                    2015
_chemical_formula_sum            'C66 H70 Cl2 Cu2 N8 O17'
_chemical_formula_weight         1445.28
_chemical_name_systematic
;
 ?
;
_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                 113.248(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.9836(19)
_cell_length_b                   21.015(2)
_cell_length_c                   17.6125(16)
_cell_measurement_temperature    150(2)
_cell_volume                     6795.9(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_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  0.1304
_diffrn_reflns_av_sigmaI/netI    0.2058
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            48502
_diffrn_reflns_theta_full        25.43
_diffrn_reflns_theta_max         25.43
_diffrn_reflns_theta_min         2.23
_exptl_absorpt_coefficient_mu    0.779
_exptl_absorpt_correction_T_max  0.9846
_exptl_absorpt_correction_T_min  0.9124
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.413
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3000
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_refine_diff_density_max         2.274
_refine_diff_density_min         -2.444
_refine_diff_density_rms         0.130
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.986
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     814
_refine_ls_number_reflns         12364
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      0.998
_refine_ls_R_factor_all          0.2492
_refine_ls_R_factor_gt           0.1082
_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^)+(0.1764P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2784
_refine_ls_wR_factor_ref         0.3241
_reflns_number_gt                5071
_reflns_number_total             12364
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ic502230q_si_002.cif
_cod_data_source_block           Cu2Ltph
_cod_depositor_comments
'Adding full bibliography for 4341885--4341886.cif.'
_cod_database_code               4341886