Systematic Syntheses and Metalloligand Doping of Flexible Porous Coordination Polymers Composed of a Co(III)-Metalloligand.
Kobayashi, Atsushi; Suzuki, Yui; Ohba, Tadashi; Ogawa, Tomohiro; Matsumoto, Takeshi; Noro, Shin-Ichiro; Chang, Ho-Chol; Kato, Masako; Inorganic chemistry 54 (2015) 2522–2535; doi:10.1021/ic5021302

data_4342531
_publ_section_title
;
 Systematic Syntheses and Metalloligand Doping of Flexible Porous
 Coordination Polymers Composed of a Co(III)-Metalloligand.
;
_journal_issue                   6
_journal_name_full               'Inorganic chemistry'
_journal_page_first              2522
_journal_page_last               2535
_journal_paper_doi               10.1021/ic5021302
_journal_volume                  54
_journal_year                    2015
_chemical_formula_moiety         'C36 H18 Co Er N6 O12'
_chemical_formula_sum            'C36 H18 Co Er N6 O12'
_chemical_formula_weight         952.76
_space_group_IT_number           225
_symmetry_cell_setting           cubic
_symmetry_Int_Tables_number      225
_symmetry_space_group_name_Hall  '-F 4 2 3'
_symmetry_space_group_name_H-M   'F m -3 m'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   17.8277(10)
_cell_length_b                   17.8277(10)
_cell_length_c                   17.8277(10)
_cell_measurement_reflns_used    4570
_cell_measurement_temperature    150
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.23
_cell_volume                     5666.1(6)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku Corp., 2000)'
_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    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150
_diffrn_detector_area_resol_mean 7.314
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Rigaku Mercury70'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0358
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            11374
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.808
_exptl_absorpt_correction_T_max  0.697
_exptl_absorpt_correction_T_min  0.582
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.117
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1868.00
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.990
_refine_diff_density_min         -1.620
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.186
_refine_ls_hydrogen_treatment    undef
_refine_ls_number_parameters     30
_refine_ls_number_reflns         383
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0762
_refine_ls_shift/su_max          0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1931P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2188
_reflns_number_gt                383
_reflns_number_total             383
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ic5021302_si_002.cif
_cod_data_source_block           '_ErCo'
_cod_depositor_comments
'Adding full bibliography for 4342525--4342531.cif.'
_cod_database_code               4342531