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_7217764
_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         'C34 H26 N1.33 O10.67 Zn2, 6(C3 H7 N O)'
_chemical_formula_sum            'C52 H68 N7.33 O16.67 Zn2'
_chemical_formula_weight         1193.21
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      trigonal
_space_group_IT_number           167
_space_group_name_Hall           '-R 3 2"c'
_space_group_name_H-M_alt        'R -3 c :H'
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            18
_cell_length_a                   18.5127(3)
_cell_length_b                   18.5127(3)
_cell_length_c                   78.4908(18)
_cell_measurement_reflns_used    9435
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      66.8075
_cell_measurement_theta_min      2.8083
_cell_volume                     23296.4(8)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.36 (release 02-08-2010 CrysAlis171 .NET)
(compiled Aug  2 2010,13:00:58)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.36 (release 02-08-2010 CrysAlis171 .NET)
(compiled Aug  2 2010,13:00:58)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.36 (release 02-08-2010 CrysAlis171 .NET)
(compiled Aug  2 2010,13:00:58)
;
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      123.0
_diffrn_detector_area_resol_mean 10.3389
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'Enhance Ultra (Cu) X-ray Source'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.1067
_diffrn_reflns_av_unetI/netI     0.0536
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       93
_diffrn_reflns_limit_l_min       -90
_diffrn_reflns_number            28882
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         67.050
_diffrn_reflns_theta_min         2.977
_exptl_absorpt_coefficient_mu    1.826
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.64531
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.36 (release 02-08-2010 CrysAlis171 .NET)
(compiled Aug  2 2010,13:00:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.531
_exptl_crystal_description       block
_exptl_crystal_F_000             11244
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.120
_platon_squeeze_details
;
 Squeeze results suggest 6 DMF molecules per formula unit.
 These solvent molecules are included in the formula.
;
_refine_diff_density_max         1.027
_refine_diff_density_min         -0.642
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     224
_refine_ls_number_reflns         4615
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.1045
_refine_ls_R_factor_gt           0.0922
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.1530P)^2^+56.7914P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2160
_refine_ls_wR_factor_ref         0.2281
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3739
_reflns_number_total             4615
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c4ce00385c2.cif
_cod_data_source_block           KT0219
_cod_depositor_comments
'Adding full bibliography for 7217763--7217765.cif.'
_cod_original_cell_volume        23296.4(9)
_cod_database_code               7217764
_shelx_estimated_absorpt_t_min   0.784
_shelx_estimated_absorpt_t_max   0.811
_shelxl_version_number           2013-2
_shelx_res_checksum              91700