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_4307008
_publ_contact_author_address
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Department of Chemistry, University of Calgary, Calgary, AB, Canada
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_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
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Three Guest-Including Coordination Solids from a Single Crystallization:
A Discrete Cage and Open-Channel Networks from 1-D Ladders and 1-D Ribbons
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_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            'C113 H95 Cu3 N13 O18 S6'
_chemical_formula_weight         2306.00
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           167
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_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_cell_angle_alpha                90.000(5)
_cell_angle_beta                 90.000(5)
_cell_angle_gamma                120.000(5)
_cell_formula_units_Z            6
_cell_length_a                   20.324(5)
_cell_length_b                   20.324(5)
_cell_length_c                   47.623(5)
_cell_measurement_temperature    293(2)
_cell_volume                     17036(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0164
_diffrn_reflns_av_sigmaI/netI    0.0324
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_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       57
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6602
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         1.44
_exptl_absorpt_coefficient_mu    0.737
_exptl_absorpt_correction_T_max  0.9109
_exptl_absorpt_correction_T_min  0.8661
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   psi-scan
_exptl_crystal_density_diffrn    1.349
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             7146
_refine_diff_density_max         1.489
_refine_diff_density_min         -1.109
_refine_diff_density_rms         0.218
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.170
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         3462
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.170
_refine_ls_R_factor_all          0.1239
_refine_ls_R_factor_gt           0.1096
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1468P)^2^+260.4449P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3136
_refine_ls_wR_factor_ref         0.3288
_reflns_number_gt                3047
_reflns_number_total             3462
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0615123si20060814_082822_1.cif
_cod_data_source_block           Compound_1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal' 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 
;
_cod_original_sg_symbol_H-M      'R -3 c'
_cod_database_code               4307008