A biporous coordination framework with high H2 storage density
Yang, Wenbin; Lin, Xiang; Jia, Junhua; Blake, Alexander J.; Wilson, Claire; Hubberstey, Peter; Champness, Neil R.; Schröder, Martin; Chemical Communications (Cambridge, United Kingdom)  (2008) 359–361; doi:10.1039/b712201b

data_7113102
_publ_section_title
;
 A biporous coordination framework with high H2 storage density
;
_journal_coden_ASTM              CHCOFS
_journal_issue                   3
_journal_name_full
;
 Chemical Communications (Cambridge, United Kingdom)
;
_journal_page_first              359
_journal_page_last               361
_journal_paper_doi               10.1039/b712201b
_journal_year                    2008
_chemical_formula_moiety
'C24 H12 Cu1 N6 O5, 0.5(C H4 O), 0.5(C4 H8 O2)'
_chemical_formula_sum            'C26.5 H18 Cu N6 O6.5'
_chemical_formula_weight         588.01
_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
;
C-H on ligand and 1,4-dioxane placed geometrically;
H atoms on methanol found from difference Fourier synthesis
;
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'enCIFer editing of SHELXL97 CIF output'
_cell_angle_alpha                90.00
_cell_angle_beta                 104.225(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   12.2342(11)
_cell_length_b                   25.093(2)
_cell_length_c                   19.6064(18)
_cell_measurement_reflns_used    2357
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      22.55
_cell_measurement_theta_min      2.4
_cell_volume                     5834.5(9)
_computing_cell_refinement       'Bruker SAINT version 6.36A (Bruker, 2000)'
_computing_data_collection       'Bruker SMART version 5.625 (Bruker, 2001)'
_computing_data_reduction        'Bruker SAINT; Bruker SHELXTL (Bruker, 2001)'
_computing_publication_material
'enCIFer (Allen et al, 2004); PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area detector'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.046
_diffrn_reflns_av_sigmaI/netI    0.083
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            15057
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.38
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.799
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.876
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.339
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       tablet
_exptl_crystal_F_000             2400
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.085
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.15
_refine_diff_density_min         -0.82
_refine_diff_density_rms         0.12
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.04
_refine_ls_hydrogen_treatment    'riding model; rigid rotor'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     353
_refine_ls_number_reflns         5127
_refine_ls_number_restraints     19
_refine_ls_restrained_S_all      1.04
_refine_ls_R_factor_all          0.113
_refine_ls_R_factor_gt           0.0803
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.140P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.215
_refine_ls_wR_factor_ref         0.235
_reflns_number_gt                3484
_reflns_number_total             5275
_reflns_threshold_expression     I>2\s(I)
_cod_duplicate_entry             7102817
_cod_data_source_file            b712201b.txt
_cod_data_source_block           cupccn
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        5834.4(9)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C26.50 H18 Cu N6 O6.50'
_cod_database_code               7113102