Design and Construction of a 2D Metal Organic Framework with Multiple Cavities: A Nonregular Net with a Paracyclophane that Codes for Multiply Fused Nodes
Giannis S. Papaefstathiou; Tomislav Friščić; Leonard R. MacGillivray; Journal of the American Chemical Society 127 (2005) 14160–14161; doi:10.1021/ja054841n

data_4112022
_publ_contact_author             'MacGillivray, Leonard R.'
_publ_contact_author_email       len-macgillivray@uiowa.edu
_publ_section_title
;
 Design and Construction of a 2D Metal Organic Framework with Multiple
 Cavities: A Nonregular Net with a Paracyclophane that Codes for Multiply
 Fused Nodes
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              14160
_journal_page_last               14161
_journal_paper_doi               10.1021/ja054841n
_journal_volume                  127
_journal_year                    2005
_chemical_formula_moiety         'C44 H38 Co N4 O4, C7 H8, 2(C H4 O)'
_chemical_formula_sum            'C53 H54 Co N4 O6'
_chemical_formula_weight         901.93
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_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
_audit_creation_date             2005-07-08T12:20:41-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                95.234(5)
_cell_angle_beta                 94.864(5)
_cell_angle_gamma                99.746(5)
_cell_formula_units_Z            2
_cell_length_a                   12.3147(12)
_cell_length_b                   13.5887(14)
_cell_length_c                   13.6431(14)
_cell_measurement_temperature    190(2)
_cell_measurement_theta_max      25.03
_cell_measurement_theta_min      2.91
_cell_volume                     2229.0(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      190(2)
_diffrn_measured_fraction_theta_full 0.953
_diffrn_measured_fraction_theta_max 0.953
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.1193
_diffrn_reflns_av_unetI/netI     0.1825
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            12648
_diffrn_reflns_theta_full        24
_diffrn_reflns_theta_max         24
_diffrn_reflns_theta_min         3.01
_exptl_absorpt_coefficient_mu    0.442
_exptl_absorpt_correction_T_max  0.9571
_exptl_absorpt_correction_T_min  0.8937
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Scalepack (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.344
_exptl_crystal_description       prism
_exptl_crystal_F_000             950
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.649
_refine_diff_density_min         -0.339
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.944
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     637
_refine_ls_number_reflns         6658
_refine_ls_number_restraints     47
_refine_ls_restrained_S_all      0.942
_refine_ls_R_factor_all          0.1959
_refine_ls_R_factor_gt           0.0883
_refine_ls_shift/su_max          0.02
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0919P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1762
_refine_ls_wR_factor_ref         0.2091
_reflns_number_gt                3201
_reflns_number_total             6658
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja054841nsi20050719_021151.cif
_cod_data_source_block           mcg368
_cod_database_code               4112022