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_4334720
_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         'C101 H156 Cu5 N16 O19'
_chemical_formula_sum            'C101 H156 Cu5 N16 O19'
_chemical_formula_weight         2216.17
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      12
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000
_cell_angle_beta                 123.2620(13)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            2
_cell_length_a                   22.7939(11)
_cell_length_b                   23.1636(9)
_cell_length_c                   15.0358(7)
_cell_measurement_reflns_used    8749
_cell_measurement_temperature    173
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      3.19
_cell_volume                     6638.1(5)
_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    'SIR92 (Altomare, et al., 1994)'
_diffrn_ambient_temperature      173
_diffrn_detector_area_resol_mean 7.314
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_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  0.0459
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            45463
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.846
_exptl_absorpt_correction_T_max  0.851
_exptl_absorpt_correction_T_min  0.708
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.109
_exptl_crystal_description       block
_exptl_crystal_F_000             2342.00
_exptl_crystal_size_max          0.340
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.190
_refine_diff_density_max         0.990
_refine_diff_density_min         -0.720
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     624
_refine_ls_number_reflns         6579
_refine_ls_number_restraints     967
_refine_ls_R_factor_gt           0.0614
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[?^2^(Fo^2^)+(0.0689P)^2^+24.1579P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1517
_reflns_number_gt                6096
_reflns_number_total             6579
_reflns_threshold_expression     F^2^>2.0s/(F^2^)
_cod_data_source_file            ic400315g_si_004.cif
_cod_data_source_block           2b
_cod_original_cell_volume        6638.1(6)
_cod_database_code               4334720