Zinc-seamed pyrogallol[4]arene dimers as structural components in a two-dimensional MOF
Mossine, Andrew V.; Mayhan, Collin M.; Fowler, Drew A.; Teat, Simon J.; Deakyne, Carol A.; Atwood, Jerry L.; Chemical Science 5 (2014) 2297–; doi:10.1039/c4sc00462k

data_1516536
_publ_section_title
;
 Zinc-seamed pyrogallol[4]arene dimers as structural components in a
 two-dimensional MOF
;
_journal_issue                   6
_journal_name_full               'Chemical Science'
_journal_page_first              2297
_journal_paper_doi               10.1039/c4sc00462k
_journal_volume                  5
_journal_year                    2014
_chemical_formula_sum            'C236 H212 N20 O66 S4 Zn16'
_chemical_formula_weight         5558.42
_chemical_name_common            avm02
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           50
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ab 2b'
_symmetry_space_group_name_H-M   'P b a n :2'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            1
_cell_length_a                   20.780(2)
_cell_length_b                   34.908(4)
_cell_length_c                   14.4254(15)
_cell_measurement_reflns_used    9984
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      22.81
_cell_measurement_theta_min      2.98
_cell_volume                     10464.0(19)
_computing_cell_refinement       'Bruker SAINTv7.68a'
_computing_data_collection       'Bruker Apex2'
_computing_data_reduction        'Bruker SAINTv7.68a'
_computing_molecular_graphics
'X-Seed (Atwood & Barbour, 2003; Barbour, 2001)'
_computing_publication_material
'X-Seed (Atwood & Barbour, 2003; Barbour, 2001)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker Apex II CCD diffractometer'
_diffrn_measurement_method       '\w rotation with narrow frames'
_diffrn_radiation_monochromator  'silicon 111'
_diffrn_radiation_source         'Advanced Light Source station 11.3.1'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.77490
_diffrn_reflns_av_R_equivalents  0.0760
_diffrn_reflns_av_sigmaI/netI    0.0366
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            49239
_diffrn_reflns_theta_full        11.42
_diffrn_reflns_theta_max         22.84
_diffrn_reflns_theta_min         2.93
_exptl_absorpt_coefficient_mu    1.215
_exptl_absorpt_correction_T_max  0.9417
_exptl_absorpt_correction_T_min  0.8881
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2004 Bruker AXS, Madison, WI'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    0.882
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2840
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.184
_refine_diff_density_min         -1.108
_refine_diff_density_rms         0.160
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.390
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     511
_refine_ls_number_reflns         5508
_refine_ls_number_restraints     500
_refine_ls_restrained_S_all      1.337
_refine_ls_R_factor_all          0.1359
_refine_ls_R_factor_gt           0.0991
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3217
_refine_ls_wR_factor_ref         0.3569
_reflns_number_gt                3597
_reflns_number_total             5508
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4sc00462k1.cif
_cod_data_source_block           AVM02.CIF
_cod_original_cell_volume        10464.3(19)
_cod_original_sg_symbol_H-M      Pban
_cod_database_code               1516536