Directed assembly of metal-organic cubes from deliberately predesigned molecular building blocks.
Liu, Yunling; Kravtsov, Victor; Walsh, Rosa D; Poddar, Pankaj; Srikanth, Hariharan; Eddaoudi, Mohamed; Chemical communications (Cambridge, England)  (2004) 2806–2807; doi:10.1039/b409459j

data_7102730
_publ_section_title
;
 Directed assembly of metal-organic cubes from deliberately predesigned
 molecular building blocks.
;
_journal_issue                   24
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              2806
_journal_page_last               2807
_journal_paper_doi               10.1039/b409459j
_journal_year                    2004
_chemical_formula_sum            'C132 H200 N36 Ni8 O62'
_chemical_formula_weight         3752.96
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 102.189(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   16.0856(15)
_cell_length_b                   28.306(3)
_cell_length_c                   21.617(2)
_cell_measurement_temperature    100(2)
_cell_volume                     9621.0(16)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0733
_diffrn_reflns_av_sigmaI/netI    0.0970
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            56805
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         26.50
_diffrn_reflns_theta_min         1.61
_exptl_absorpt_coefficient_mu    0.851
_exptl_absorpt_correction_T_max  0.9198
_exptl_absorpt_correction_T_min  0.8483
_exptl_crystal_density_diffrn    1.295
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3928
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.128
_refine_diff_density_min         -0.519
_refine_diff_density_rms         0.146
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     966
_refine_ls_number_reflns         19870
_refine_ls_number_restraints     606
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.1563
_refine_ls_R_factor_gt           0.0961
_refine_ls_shift/su_max          0.288
_refine_ls_shift/su_mean         0.026
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1853P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2793
_refine_ls_wR_factor_ref         0.3106
_reflns_number_gt                11110
_reflns_number_total             19870
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b409459j.txt
_cod_data_source_block           B409459j
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7102730