A new family of zinc metal‒organic framework polymorphs containing anthracene tetracarboxylates
Konstas, Kristina; Taupitz, Kim F.; Turner, David R.; Kennedy, Danielle F.; Hill, Matthew R.; CrystEngComm 16 (2014) 8937–; doi:10.1039/C4CE00385C

data_7217763
_publ_section_title
;
 A new family of zinc metal--organic framework polymorphs containing
 anthracene tetracarboxylates
;
_journal_issue                   38
_journal_name_full               CrystEngComm
_journal_page_first              8937
_journal_paper_doi               10.1039/C4CE00385C
_journal_volume                  16
_journal_year                    2014
_chemical_formula_moiety         'C54 H46 N3 O17 Zn3, 3(C3 H7 N O)'
_chemical_formula_sum            'C63 H67 N6 O20 Zn3'
_chemical_formula_weight         1424.33
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           59
_space_group_name_Hall           '-P 2ab 2a'
_space_group_name_H-M_alt        'P m m n'
_symmetry_space_group_name_Hall  '-P 2ab 2a'
_symmetry_space_group_name_H-M   'P m m n :2'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   26.846(5)
_cell_length_b                   27.178(5)
_cell_length_c                   9.766(2)
_cell_measurement_reflns_used    14632
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.92
_cell_measurement_theta_min      1.07
_cell_volume                     7125(2)
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_collection       'BluIce (McPhillips, 2002)'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'ADSC Quantum 210r'
_diffrn_measurement_method       'phi scan'
_diffrn_radiation_monochromator  'Silicon Double Crystal'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0982
_diffrn_reflns_av_unetI/netI     0.0565
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            146327
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        27.500
_diffrn_reflns_theta_max         30.923
_diffrn_reflns_theta_min         1.066
_diffrn_source                   'Australian Synchrotron'
_exptl_absorpt_coefficient_mu    1.073
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.328
_exptl_crystal_description       block
_exptl_crystal_F_000             2948
_exptl_crystal_size_max          0.060
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.040
_platon_squeeze_details
;
 Squeeze results suggest approx 3 DMF per formula unit.
 These solvent molecules are included in the refined formula.
;
_refine_diff_density_max         1.510
_refine_diff_density_min         -0.676
_refine_diff_density_rms         0.122
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.204
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         11559
_refine_ls_number_restraints     22
_refine_ls_restrained_S_all      1.203
_refine_ls_R_factor_all          0.2225
_refine_ls_R_factor_gt           0.1213
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.2000P)^2^]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3507
_refine_ls_wR_factor_ref         0.3981
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5224
_reflns_number_total             11559
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c4ce00385c2.cif
_cod_data_source_block           KT0211
_cod_depositor_comments
'Adding full bibliography for 7217763--7217765.cif.'
_cod_database_code               7217763
_shelx_estimated_absorpt_t_min   0.938
_shelx_estimated_absorpt_t_max   0.958
_shelxl_version_number           2013-2
_shelx_res_checksum              6199