A metal‒organic framework with three cavities based on three-coloured square tiling derived from a cyclobutane constructed in the solid state
Hamilton, Tamara D.; Bučar, Dejan-Krešimir; MacGillivray, Leonard R.; New Journal of Chemistry 34 (2010) 2400–; doi:10.1039/c0nj00367k

data_7053655
_publ_section_title
;
 A metal--organic framework with three cavities based on three-coloured
 square tiling derived from a cyclobutane constructed in the solid state
;
_journal_issue                   11
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              2400
_journal_paper_doi               10.1039/c0nj00367k
_journal_volume                  34
_journal_year                    2010
_chemical_formula_moiety
;
C48 H48 N8 O4 Zn2, C4 H10 O, C2 H3 N, 4(N O3), 4(H2 O)
;
_chemical_formula_sum            'C54 H69 N13 O21 Zn2'
_chemical_formula_weight         1366.96
_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_date             2010-05-06T14:23:05-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90.687(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.0139(13)
_cell_length_b                   27.361(3)
_cell_length_c                   17.7274(18)
_cell_measurement_reflns_used    20872
_cell_measurement_temperature    183(2)
_cell_measurement_theta_max      25.028
_cell_measurement_theta_min      0.998
_cell_volume                     6311.8(11)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor, 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
'HKL Denzo, Scalepack (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'Rastop (Valadon, 2004)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      183(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.1121
_diffrn_reflns_av_unetI/netI     0.0942
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            40470
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_min         1.37
_exptl_absorpt_coefficient_mu    0.844
_exptl_absorpt_correction_T_max  0.9751
_exptl_absorpt_correction_T_min  0.8561
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'HKL Scalepack (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.439
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2848
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.753
_refine_diff_density_min         -0.901
_refine_diff_density_rms         0.119
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     815
_refine_ls_number_reflns         11091
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.1438
_refine_ls_R_factor_gt           0.0901
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1242P)^2^+36.5270P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2344
_refine_ls_wR_factor_ref         0.2624
_reflns_number_gt                7385
_reflns_number_total             11091
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c0nj00367k.txt
_cod_data_source_block           mcg392
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7053655