Three Guest-Including Coordination Solids from a Single Crystallization: A Discrete Cage and Open-Channel Networks from 1-D Ladders and 1-D Ribbons
Amir H. Mahmoudkhani; George K. H. Shimizu; Inorganic Chemistry 46 (2007) 1593–1602; doi:10.1021/ic0615123

data_4307010
_publ_contact_author_address
; 
Department of Chemistry, University of Calgary, Calgary, AB, Canada
;
_publ_contact_author_email       gshimizu@ucalgary.ca
_publ_contact_author_fax         +1-403-3912350
_publ_contact_author_name        'George K. H. Shimizu'
_publ_contact_author_phone       +1-403-2205344
_publ_section_title
;
Three Guest-Including Coordination Solids from a Single Crystallization:
A Discrete Cage and Open-Channel Networks from 1-D Ladders and 1-D Ribbons
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1593
_journal_page_last               1602
_journal_paper_doi               10.1021/ic0615123
_journal_volume                  46
_journal_year                    2007
_chemical_formula_sum            'C47 H41 Cu N4.6 O10 S3'
_chemical_formula_weight         989.96
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 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                 112.07(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.793(4)
_cell_length_b                   39.817(8)
_cell_length_c                   10.563(2)
_cell_measurement_reflns_used    7673
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      26
_cell_measurement_theta_min      1
_cell_volume                     6935(3)
_computing_cell_refinement       'HKL Denzo (Otwinowski & Minor, 1997)'
_computing_data_collection       'Collect (Hooft, 1998)'
_computing_data_reduction        'Scalepack (Otwinowski & Minor,1997)'
_computing_molecular_graphics    'Diamond 2.1d (Brandenbrg, 2000)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_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  0.024
_diffrn_reflns_av_sigmaI/netI    0.043
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       49
_diffrn_reflns_limit_k_min       -48
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            12643
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         1.34
_exptl_absorpt_coefficient_mu    0.447
_exptl_crystal_colour            dark-blue
_exptl_crystal_density_diffrn    0.948
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'rectangular prism'
_exptl_crystal_F_000             2049
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.922
_refine_diff_density_min         -1.012
_refine_diff_density_rms         0.184
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.448(19)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.155
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     521
_refine_ls_number_reflns         12631
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.180
_refine_ls_R_factor_all          0.108
_refine_ls_R_factor_gt           0.093
_refine_ls_shift/su_max          0.021
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.253
_refine_ls_wR_factor_ref         0.273
_reflns_number_gt                10427
_reflns_number_total             12631
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ic0615123si20060814_082822_3.cif
_cod_data_source_block           Compound_3
_cod_original_cell_volume        6935(2)
_cod_original_formula_sum        'C47 H41 Cu N4.60 O10 S3'
_cod_database_code               4307010