Azulene based metal-organic frameworks for strong adsorption of H2.
Barman, Samir; Furukawa, Hiroyasu; Blacque, Olivier; Venkatesan, Koushik; Yaghi, Omar M.; Berke, Heinz; Chemical communications (Cambridge, England) 46 (2010) 7981–7983; doi:10.1039/c0cc02589e

data_7113070
_publ_section_title
;
 Azulene based metal-organic frameworks for strong adsorption of H2.
;
_journal_issue                   42
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              7981
_journal_page_last               7983
_journal_paper_doi               10.1039/c0cc02589e
_journal_volume                  46
_journal_year                    2010
_chemical_formula_moiety
'2(C84 H64 N4 O30 Zn8), 5(C3 H7 N O), 4(H2 O)'
_chemical_formula_sum            'C183 H171 N13 O69 Zn16'
_chemical_formula_weight         4702.25
_chemical_name_common
;
(Zn!4$(mu!4$-O)(L)!3$(DMF)!2$).(DMF)!1.25$.(H!2$O) (L = 1,3-
azulene dicarboxylate)
;
_chemical_name_systematic
;
[Zn~4~(\m~4~-O)(<i>L</i>)~3~(DMF)~2~].(DMF)~1.25~.(H~2~O) [L = 1,3-azulene
dicarboxylate]
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
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_atom_sites_solution_secondary   difmap
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_cell_angle_alpha                90.00
_cell_angle_beta                 90.548(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            1
_cell_length_a                   17.2344(6)
_cell_length_b                   17.2237(6)
_cell_length_c                   17.2923(7)
_cell_measurement_reflns_used    7405
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      28.84
_cell_measurement_theta_min      2.35
_cell_volume                     5132.8(3)
_computing_cell_refinement
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CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.41 (release 06-05-2009 CrysAlis171 .NET)
(compiled May 6 2009,17:20:42)
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CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.41 (release 06-05-2009 CrysAlis171 .NET)
(compiled May 6 2009,17:20:42)
;
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CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.41 (release 06-05-2009 CrysAlis171 .NET)
(compiled May 6 2009,17:20:42)
;
_computing_molecular_graphics
; ORTEP-3 for Windows, Version 2.01.
Farrugia, L. J. (1997). J. Appl. Cryst. 30, 565.
;
_computing_publication_material
; WinGX -- An integrated system of Windows programs for the solution,
refinment and analysis of single crystal X-ray diffraction data,
Version 1.80.00.
Farrugia, L. J. (1999). J. Appl. Cryst. 32, 837-838.
SHELXL97. Program for crystal structure refinement.
Sheldrick, G.M. (2008). Acta Cryst. A64, 112-122.
PLATON for Windows, Version 1.12.
Spek, A. L. (2003). J. Appl. Cryst. 36, 7-13.
;
_computing_structure_refinement
; SHELXL97. Program for crystal structure refinement.
Sheldrick, G.M. (2008). Acta Cryst. A64, 112-122.
;
_computing_structure_solution
; SHELXS97. Program for Crystal Structure solution.
Sheldrick, G.M. (2008). Acta Cryst. A64, 112-122.
;
_diffrn_ambient_temperature      153(2)
_diffrn_detector_area_resol_mean 5.2249
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type
; Goniometer Xcalibur, detector: Ruby
Oxford Diffraction (2007). Oxford Diffraction Ltd.,
Xcalibur CCD system
;
_diffrn_measurement_method       'omega scans'
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_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0520
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_diffrn_reflns_limit_h_min       -21
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_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            30148
_diffrn_reflns_theta_full        25.68
_diffrn_reflns_theta_max         25.68
_diffrn_reflns_theta_min         2.36
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.918
_exptl_absorpt_correction_T_max  0.924
_exptl_absorpt_correction_T_min  0.848
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_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd., Version 1.171.33.41
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.521
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2392
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.09
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_refine_diff_density_max         0.680
_refine_diff_density_min         -0.527
_refine_diff_density_rms         0.156
_refine_ls_abs_structure_details
'Flack H D (1983), Acta Cryst. A39, 876-881. 6626 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.003(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.843
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1302
_refine_ls_number_reflns         17700
_refine_ls_number_restraints     245
_refine_ls_restrained_S_all      0.845
_refine_ls_R_factor_all          0.0849
_refine_ls_R_factor_gt           0.0468
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0369P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0931
_refine_ls_wR_factor_ref         0.0996
_reflns_number_gt                11043
_reflns_number_total             17700
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0cc02589e.txt
_cod_data_source_block           MOF646
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7113070