Self-Assemblies of New Rigid Angular Ligands and Metal Centers toward the Rational Construction and Modification of Novel Coordination Polymer Networks
Dong Mok Shin; In Su Lee; Young Keun Chung; Inorganic Chemistry 42 (2003) 8838–8846; doi:10.1021/ic0345929

data_4312773
_publ_section_title
;
 Self-Assemblies of New Rigid Angular Ligands and Metal Centers toward the
 Rational Construction and Modification of Novel Coordination Polymer
 Networks
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8838
_journal_page_last               8846
_journal_paper_doi               10.1021/ic0345929
_journal_volume                  42
_journal_year                    2003
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_chemical_name_systematic
; 
 ? 
;
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_atom_sites_solution_secondary   difmap
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_cell_angle_beta                 125.538(6)
_cell_angle_gamma                90.00
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_cell_length_a                   20.702(3)
_cell_length_b                   31.164(4)
_cell_length_c                   15.5365(14)
_cell_measurement_temperature    298(2)
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_cell_measurement_theta_min      2.07
_cell_volume                     8156.4(18)
_computing_cell_refinement       DenzoSMN
_computing_data_collection       DenzoSMN
_computing_data_reduction        DenzoSMN
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.971
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       18
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_diffrn_reflns_theta_full        25.12
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_exptl_absorpt_correction_T_min  0.8843
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    0.911
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2310
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     348
_refine_ls_number_reflns         7229
_refine_ls_number_restraints     0
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_refine_ls_R_factor_all          0.2529
_refine_ls_R_factor_gt           0.1303
_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^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3456
_refine_ls_wR_factor_ref         0.4182
_reflns_number_gt                3013
_reflns_number_total             7229
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0345929si20030529_081404_2.cif
_cod_data_source_block           compound2
_cod_original_cell_volume        8156.3(17)
_cod_original_formula_sum        'C60 H45 Co1.50 N12 S3'
_cod_database_code               4312773