Strong H(2) binding and selective gas adsorption within the microporous coordination solid Mg(3)(O(2)C-C(10)H(6)-CO(2))(3).
Dinca, Mircea; Long, Jeffrey R.; Journal of the American Chemical Society 127 (2005) 9376–9377; doi:10.1021/ja0523082

data_4122198
_publ_section_title
;
 Strong H(2) binding and selective gas adsorption within the microporous
 coordination solid Mg(3)(O(2)C-C(10)H(6)-CO(2))(3).
;
_journal_issue                   26
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              9376
_journal_page_last               9377
_journal_paper_doi               10.1021/ja0523082
_journal_volume                  127
_journal_year                    2005
_chemical_formula_moiety         'C56 H62 Mg3 N4 O16'
_chemical_formula_sum            'C56 H62 Mg3 N4 O16'
_chemical_formula_weight         1120.03
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 101.493(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.045(4)
_cell_length_b                   18.036(5)
_cell_length_c                   20.979(5)
_cell_measurement_reflns_used    12450
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      38.44
_cell_measurement_theta_min      6.01
_cell_volume                     5579(3)
_computing_cell_refinement       'Bruker SAINT v6.36'
_computing_data_collection       'Bruker SMART v5.054d'
_computing_data_reduction        'Bruker SAINT v6.36'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      133(2)
_diffrn_measured_fraction_theta_full 0.959
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       \w/2\q-scans
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1278
_diffrn_reflns_av_sigmaI/netI    0.2058
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            12160
_diffrn_reflns_theta_full        24.74
_diffrn_reflns_theta_max         24.74
_diffrn_reflns_theta_min         1.78
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.127
_exptl_absorpt_correction_T_max  0.9911
_exptl_absorpt_correction_T_min  0.9640
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Blessing, 1995'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.334
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             2360
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.654
_refine_diff_density_min         -0.537
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.945
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     342
_refine_ls_number_reflns         4589
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.945
_refine_ls_R_factor_all          0.2103
_refine_ls_R_factor_gt           0.0821
_refine_ls_shift/su_max          0.021
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1165P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1859
_refine_ls_wR_factor_ref         0.2414
_reflns_number_gt                1878
_reflns_number_total             4589
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja0523082si20050409_060016.cif
_cod_data_source_block           md3a
_cod_original_cell_volume        5578(2)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4122198