Insight into the construction of metal‒organic polyhedra: metal‒organic cubes as a case study
Alkordi, Mohamed H.; Belof, Jonathan L.; Rivera, Edwin; Wojtas, Lukasz; Eddaoudi, Mohamed; Chemical Science 2 (2011) 1695–; doi:10.1039/c1sc00269d

data_1515632
_publ_section_title
;
 Insight into the construction of metal--organic polyhedra: metal--organic
 cubes as a case study
;
_journal_issue                   9
_journal_name_full               'Chemical Science'
_journal_page_first              1695
_journal_paper_doi               10.1039/c1sc00269d
_journal_volume                  2
_journal_year                    2011
_chemical_formula_sum            'C132 H156 Br12 Co8 N72 O18'
_chemical_formula_weight         4469.65
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2009-11-14 # Formatted by publCIF
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.257(16)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   17.758(5)
_cell_length_b                   19.380(3)
_cell_length_c                   24.772(6)
_cell_measurement_temperature    293(2)
_cell_volume                     8525(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.959
_diffrn_measured_fraction_theta_max 0.959
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.1342
_diffrn_reflns_av_sigmaI/netI    0.1722
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            36096
_diffrn_reflns_theta_full        54.24
_diffrn_reflns_theta_max         54.24
_diffrn_reflns_theta_min         3.06
_exptl_absorpt_coefficient_mu    9.916
_exptl_absorpt_correction_T_max  0.4371
_exptl_absorpt_correction_T_min  0.4371
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; (Sheldrick, 2003)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.741
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4464
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.740
_refine_diff_density_min         -0.924
_refine_diff_density_rms         0.127
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.975
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1115
_refine_ls_number_reflns         9974
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.975
_refine_ls_R_factor_all          0.1959
_refine_ls_R_factor_gt           0.0826
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1390P)^2^+0.1000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1984
_refine_ls_wR_factor_ref         0.2615
_reflns_number_gt                4533
_reflns_number_total             9974
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1sc00269d.txt
_cod_data_source_block           1a
_cod_database_code               1515632