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_4342526
_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 H62 Co N6 O34 Pr'
_chemical_formula_sum            'C36 H62 Co N6 O34 Pr'
_chemical_formula_weight         1322.75
_space_group_IT_number           70
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      70
_symmetry_space_group_name_Hall  '-F 2uv 2vw'
_symmetry_space_group_name_H-M   'F d d d :2'
_atom_sites_solution_hydrogens   geom
_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            16
_cell_length_a                   23.316(5)
_cell_length_b                   28.011(6)
_cell_length_c                   36.079(7)
_cell_measurement_reflns_used    20023
_cell_measurement_temperature    150
_cell_measurement_theta_max      35.07
_cell_measurement_theta_min      1.78
_cell_volume                     23563(8)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2005)'
_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 0.963
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_device_type  'Rigaku Mercury70'
_diffrn_measurement_method       \w
_diffrn_radiation_wavelength     0.68890
_diffrn_reflns_av_R_equivalents  0.0645
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       46
_diffrn_reflns_limit_k_min       -46
_diffrn_reflns_limit_l_max       59
_diffrn_reflns_limit_l_min       -59
_diffrn_reflns_number            127739
_diffrn_reflns_theta_full        35.07
_diffrn_reflns_theta_max         35.07
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.000
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.431
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.491
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             10848.00
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.030
_refine_diff_density_max         2.330
_refine_diff_density_min         -2.740
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.135
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     385
_refine_ls_number_reflns         13810
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0709
_refine_ls_shift/su_max          0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1524P)^2^+224.3495P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2579
_reflns_number_gt                11683
_reflns_number_total             13810
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ic5021302_si_002.cif
_cod_data_source_block           '_PrCo_Ortho'
_cod_depositor_comments
'Adding full bibliography for 4342525--4342531.cif.'
_cod_original_sg_symbol_H-M      'F d d d'
_cod_database_code               4342526