Anion Recognition and Sensing by a New Macrocyclic Dinuclear Copper(II) Complex: A Selective Receptor for Iodide
John S. Mendy; Musabbir A. Saeed; Frank R. Fronczek; Douglas R. Powell; Md. Alamgir Hossain; Inorganic Chemistry 49 (2010) 7223–7225; doi:10.1021/ic100686m

data_4316233
_publ_contact_author
; 
   Dr. Md. Alamgir Hossain 
   Department of Chemistry 
   Jackson State University
   1325 Lynch Street
   Jackson, MS 39212, USA 
;
_publ_contact_author_email       alamgir@chem.jsums.edu
_publ_contact_author_fax         601-979-3748
_publ_contact_author_phone       601-979-3674
_publ_section_title
;
 Anion Recognition and Sensing by a New Macrocyclic Dinuclear Copper(II)
 Complex: A Selective Receptor for Iodide
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7223
_journal_page_last               7225
_journal_paper_doi               10.1021/ic100686m
_journal_volume                  49
_journal_year                    2010
_chemical_formula_moiety         'C26 H44 Br3 Cu2 N6 O, Br'
_chemical_formula_sum            'C26 H44 Br4 Cu2 N6 O'
_chemical_formula_weight         903.39
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           7
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P -2yac'
_symmetry_space_group_name_H-M   'P 1 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
_cell_angle_beta                 99.465(6)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.9327(10)
_cell_length_b                   9.1110(11)
_cell_length_c                   22.667(2)
_cell_measurement_reflns_used    5241
_cell_measurement_temperature    90.0(5)
_cell_measurement_theta_max      30.9
_cell_measurement_theta_min      2.5
_cell_volume                     1616.0(3)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'COLLECT (Nonius, 2000)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare  et al., 1999)'
_diffrn_ambient_temperature      90.0(5)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'Nonius KappaCCD (with Oxford Cryostream)'
_diffrn_measurement_method       ' \w and \f scans '
_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  0.023
_diffrn_reflns_av_sigmaI/netI    0.0504
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            30150
_diffrn_reflns_theta_full        25.0
_diffrn_reflns_theta_max         30.9
_diffrn_reflns_theta_min         2.6
_exptl_absorpt_coefficient_mu    6.292
_exptl_absorpt_correction_T_max  0.744
_exptl_absorpt_correction_T_min  0.366
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'HKL Scalepack (Otwinowski & Minor 1997)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.857
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             896
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.62
_refine_diff_density_min         -0.61
_refine_diff_density_rms         0.130
_refine_ls_abs_structure_details 'Flack (1983) '
_refine_ls_abs_structure_Flack   0.484(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         9778
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.049
_refine_ls_R_factor_gt           0.038
_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^)+(0.0264P)^2^+3.7710P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.073
_refine_ls_wR_factor_ref         0.077
_reflns_number_gt                8635
_reflns_number_total             9778
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ic100686m_si_002.cif
_cod_data_source_block           MEPEACuBr2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_sg_symbol_Hall     'P -2yac '
_cod_original_sg_symbol_H-M      'P n '
_cod_database_code               4316233