A zwitterionic metal‒organic framework with free carboxylic acid sites that exhibits enhanced hydrogen adsorption energies
Lalonde, Marianne B.; Getman, Rachel B.; Lee, Jeong Yong; Roberts, John M.; Sarjeant, Amy A.; Scheidt, Karl A.; Georgiev, Peter A.; Embs, Jan P.; Eckert, Juergen; Farha, Omar K.; Snurr, Randall Q.; Hupp, Joseph T.; CrystEngComm 15 (2013) 9408–; doi:10.1039/c3ce40198g

data_7210785
_publ_section_title
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 A zwitterionic metal--organic framework with free carboxylic acid sites
 that exhibits enhanced hydrogen adsorption energies
;
_journal_issue                   45
_journal_name_full               CrystEngComm
_journal_page_first              9408
_journal_paper_doi               10.1039/c3ce40198g
_journal_volume                  15
_journal_year                    2013
_chemical_formula_moiety         'C40 H24 Br N2 O13 Zn2, 5(C3 H7 N O)'
_chemical_formula_sum            'C55 H59 Br N7 O18 Zn2'
_chemical_formula_weight         1316.74
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                97.587(6)
_cell_angle_beta                 93.139(6)
_cell_angle_gamma                106.920(5)
_cell_formula_units_Z            2
_cell_length_a                   9.2506(6)
_cell_length_b                   14.4032(10)
_cell_length_c                   27.384(2)
_cell_measurement_reflns_used    3258
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      49.60
_cell_measurement_theta_min      5.09
_cell_volume                     3443.4(4)
_computing_cell_refinement       'SAINT V7.23A (Bruker, 2005)'
_computing_data_collection       'APEX2 V2.1-4 (Bruker, 2007)'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.929
_diffrn_measured_fraction_theta_max 0.929
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0838
_diffrn_reflns_av_sigmaI/netI    0.1604
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            13343
_diffrn_reflns_theta_full        50.26
_diffrn_reflns_theta_max         50.26
_diffrn_reflns_theta_min         4.24
_exptl_absorpt_coefficient_mu    2.094
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.709182
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS v2.03 (Bruker)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.270
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1354
_exptl_crystal_size_max          0.271
_exptl_crystal_size_mid          0.138
_exptl_crystal_size_min          0.07
_platon_squeeze_details
;
The proposed model was refined with contributions from the solvate,
dimethylformamide, removed from the diffraction data using the bypass
procedure in Platon (Spek, 1990). The total potential solvent accessible void
Volume was 1872.1 Ang^3^ and the electron count / cell = 451. This
corresponded to about 10 dimethylformamide molecules for the unit cell.
The "Squeeze" data are reported here.
;
_refine_diff_density_max         0.916
_refine_diff_density_min         -0.741
_refine_diff_density_rms         0.116
_refine_ls_extinction_coef       0.0033(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.911
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     516
_refine_ls_number_reflns         6665
_refine_ls_number_restraints     692
_refine_ls_restrained_S_all      0.906
_refine_ls_R_factor_all          0.1351
_refine_ls_R_factor_gt           0.0903
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1506P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2221
_refine_ls_wR_factor_ref         0.2452
_reflns_number_gt                3559
_reflns_number_total             6665
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce40198g.txt
_cod_data_source_block           n0035s
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7210785