Solvent-Soluble Coordination Polymer That Reconstructs Cyclic Frameworks That Trap a Kinetically Labile [Cu(CO3)2]2- Unit
Tatsunari Inoue; Katsunori Yamanishi; Mitsuru Kondo; Inorganic Chemistry 52 (2013) 4765–4767; doi:10.1021/ic400315g

data_4334719
_publ_section_title
;
 Solvent-Soluble Coordination Polymer That Reconstructs Cyclic Frameworks
 That Trap a Kinetically Labile [Cu(CO3)2]2- Unit
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4765
_journal_page_last               4767
_journal_paper_doi               10.1021/ic400315g
_journal_volume                  52
_journal_year                    2013
_chemical_formula_moiety         'C86.50 H136 Cu5 N16 O23.50'
_chemical_formula_sum            'C86.5 H136 Cu5 N16 O23.5'
_chemical_formula_weight         2093.85
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                107.276(4)
_cell_angle_beta                 106.641(3)
_cell_angle_gamma                100.652(3)
_cell_formula_units_Z            1
_cell_length_a                   12.148(2)
_cell_length_b                   14.288(3)
_cell_length_c                   16.746(3)
_cell_measurement_reflns_used    7190
_cell_measurement_temperature    173
_cell_measurement_theta_max      27.52
_cell_measurement_theta_min      3.12
_cell_volume                     2540.9(8)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'Il Milione (Burla, et al., 2007)'
_diffrn_ambient_temperature      173
_diffrn_detector_area_resol_mean 7.314
_diffrn_measured_fraction_theta_full 0.961
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_device_type  'Rigaku Mercury70'
_diffrn_measurement_method       w/
_diffrn_radiation_type           'Mo Ka/'
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0509
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            15853
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.104
_exptl_absorpt_correction_T_max  0.876
_exptl_absorpt_correction_T_min  0.557
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.368
_exptl_crystal_description       block
_exptl_crystal_F_000             1100.00
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.120
_refine_diff_density_max         1.220
_refine_diff_density_min         -0.600
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     676
_refine_ls_number_reflns         8587
_refine_ls_number_restraints     153
_refine_ls_R_factor_gt           0.0649
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[?^2^(Fo^2^)+(0.0387P)^2^+8.1394P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1558
_reflns_number_gt                6876
_reflns_number_total             8588
_reflns_threshold_expression     F^2^>2.0s/(F^2^)
_cod_data_source_file            ic400315g_si_003.cif
_cod_data_source_block           2a
_cod_original_cell_volume        2540.8(8)
_cod_original_formula_sum        'C86.50 H136 Cu5 N16 O23.50'
_cod_database_code               4334719