Synthesis, Structure, and Complexation of a Large 28-mer Macrocycle Containing Two Binding Sites for Either Anions or Metal Ions
Leroy Cronin; Pamela A. McGregor; Simon Parsons; Simon Teat; Robert O. Gould; Vivienne A. White; Nicholas J. Long; Neil Robertson; Inorganic Chemistry 43 (2004) 8023–8029; doi:10.1021/ic049190v

data_4312172
_publ_section_title
;
 Synthesis, Structure, and Complexation of a Large 28-mer Macrocycle
 Containing Two Binding Sites for Either Anions or Metal Ions
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8023
_journal_page_last               8029
_journal_paper_doi               10.1021/ic049190v
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'C20 H55 Cu2 N10 O17.5'
_chemical_formula_weight         842.82
_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                 96.93(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   24.863(6)
_cell_length_b                   18.046(10)
_cell_length_c                   15.977(13)
_cell_measurement_reflns_used    38
_cell_measurement_temperature    220(2)
_cell_measurement_theta_max      22.5
_cell_measurement_theta_min      15
_cell_volume                     7116(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      220(2)
_diffrn_measured_fraction_theta_full 0.929
_diffrn_measured_fraction_theta_max 0.929
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.1762
_diffrn_reflns_av_sigmaI/netI    0.1622
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            10438
_diffrn_reflns_theta_full        45.23
_diffrn_reflns_theta_max         45.23
_diffrn_reflns_theta_min         3.03
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.229
_exptl_absorpt_correction_T_max  0.333
_exptl_absorpt_correction_T_min  0.207
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   'XP lamina correction'
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    1.573
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'Triangular Plate'
_exptl_crystal_F_000             3544
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.177
_refine_diff_density_min         -0.966
_refine_diff_density_rms         0.189
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     417
_refine_ls_number_reflns         5415
_refine_ls_number_restraints     372
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.2616
_refine_ls_R_factor_gt           0.1478
_refine_ls_shift/su_max          0.097
_refine_ls_shift/su_mean         0.010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.3000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3645
_refine_ls_wR_factor_ref         0.4725
_reflns_number_gt                2506
_reflns_number_total             5415
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic049190vsi20040621_110700_1.cif
_cod_data_source_block           cupm2d
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_exptl_absorpt_correction_type' tag value 'Psi-scans' was replaced
with 'psi-scan' value.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_formula_sum        'C20 H55 Cu2 N10 O17.50'
_cod_database_code               4312172