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_7210784
_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         'C160 H80 N8 O48 Zn8, 13(C3 H4 N O)'
_chemical_formula_sum            'C199 H219 N21 O61 Zn8'
_chemical_formula_weight         4403.91
_chemical_name_systematic
;
?
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_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                 110.055(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            1
_cell_length_a                   14.8149(18)
_cell_length_b                   54.114(6)
_cell_length_c                   9.2584(12)
_cell_measurement_reflns_used    810
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      61.68
_cell_measurement_theta_min      6.92
_cell_volume                     6972.3(15)
_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, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.938
_diffrn_measured_fraction_theta_max 0.938
_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  0.3128
_diffrn_reflns_av_sigmaI/netI    0.4783
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       64
_diffrn_reflns_limit_k_min       -58
_diffrn_reflns_limit_l_max       4
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            16614
_diffrn_reflns_theta_full        67.85
_diffrn_reflns_theta_max         67.85
_diffrn_reflns_theta_min         6.92
_exptl_absorpt_coefficient_mu    1.298
_exptl_absorpt_correction_T_max  0.9700
_exptl_absorpt_correction_T_min  0.8491
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'Face-indexed XPREP'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.049
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2288
_exptl_crystal_size_max          0.143
_exptl_crystal_size_mid          0.058
_exptl_crystal_size_min          0.036
_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 2929.3 Ang^3^ and the electron count / cell = 538. This
corresponded to about 13 dimethylformamide molecules for the unit cell.
The "Squeeze" data are reported here.
;
_refine_diff_density_max         0.624
_refine_diff_density_min         -0.648
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.622
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     357
_refine_ls_number_reflns         6017
_refine_ls_number_restraints     419
_refine_ls_restrained_S_all      0.618
_refine_ls_R_factor_all          0.2304
_refine_ls_R_factor_gt           0.0953
_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^)+(0.1062P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2167
_refine_ls_wR_factor_ref         0.2623
_reflns_number_gt                1187
_reflns_number_total             6017
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce40198g.txt
_cod_data_source_block           n0009
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 
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_cod_original_sg_symbol_H-M      C2/m
_cod_database_code               7210784