Influence of Charge on Anion Receptivity in Amide-Based Macrocycles
Md. Alamgir Hossain; Sung Ok Kang; Jerry Alan Kut; Victor W. Day; Kristin Bowman-James; Inorganic Chemistry 51 (2012) 4833–4840; doi:10.1021/ic300260g

data_4328988
_publ_contact_author
; 
   Dr. Kristin Bowman-James
   Department of Chemistry 
   University of Kansas
   Lawrence, KS 66045, USA 
;
_publ_contact_author_email       kbowman-james@ku.edu
_publ_contact_author_fax         785-864-3669
_publ_contact_author_phone       785-864-5396
_publ_section_title
;
 Influence of Charge on Anion Receptivity in Amide-Based Macrocycles
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4833
_journal_page_last               4840
_journal_paper_doi               10.1021/ic300260g
_journal_volume                  51
_journal_year                    2012
_chemical_formula_moiety         '(C28 H40 N6 O4) 2+, 2 Cl 1-, 2.66 (H2 O)'
_chemical_formula_sum            'C28 H45.33 Cl2 N6 O6.66'
_chemical_formula_weight         643.39
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 95.260(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.6011(6)
_cell_length_b                   11.3704(9)
_cell_length_c                   17.5993(14)
_cell_measurement_reflns_used    4146
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.0
_cell_measurement_theta_min      2.83
_cell_volume                     1514.7(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       'Bruker APEX'
_diffrn_measurement_method       '\w scan frames'
_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  0.0263
_diffrn_reflns_av_sigmaI/netI    0.0338
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            12395
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         30.01
_diffrn_reflns_theta_min         2.14
_diffrn_standards_decay_%        0.11
_diffrn_standards_number         111
_exptl_absorpt_coefficient_mu    0.269
_exptl_absorpt_correction_T_max  0.9946
_exptl_absorpt_correction_T_min  0.9531
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, 2000'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.411
_exptl_crystal_density_meas      0
_exptl_crystal_description       prism
_exptl_crystal_F_000             685
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.489
_refine_diff_density_min         -0.265
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     200
_refine_ls_number_reflns         4397
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0592
_refine_ls_R_factor_gt           0.0455
_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^)+(0.0700P)^2^+0.4000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1145
_refine_ls_wR_factor_ref         0.1227
_reflns_number_gt                3527
_reflns_number_total             4397
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic300260g_si_001_2.cif
_cod_data_source_block           La.2Cl
_cod_database_code               4328988