Evaluating topologically diverse metal‒organic frameworks for cryo-adsorbed hydrogen storage
Gómez-Gualdrón, Diego A.; Colón, Yamil J.; Zhang, Xu; Wang, Timothy C.; Chen, Yu-Sheng; Hupp, Joseph T.; Yildirim, Taner; Farha, Omar K.; Zhang, Jian; Snurr, Randall Q.; Energy Environ. Sci. 9 (2016) 3279–; doi:10.1039/C6EE02104B

data_1544065
_publ_section_title
;
 Evaluating topologically diverse metal--organic frameworks for
 cryo-adsorbed hydrogen storage
;
_journal_issue                   10
_journal_name_full               'Energy Environ. Sci.'
_journal_page_first              3279
_journal_paper_doi               10.1039/C6EE02104B
_journal_volume                  9
_journal_year                    2016
_chemical_formula_moiety         'C96 H48 Cu3 O15'
_chemical_formula_sum            'C96 H48 Cu3 O15'
_chemical_formula_weight         1631.96
_chemical_melting_point          ?
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           229
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-I 4 2 3'
_symmetry_space_group_name_H-M   'I m -3 m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-07-29 deposited with the CCDC.
2016-09-09 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   46.744(3)
_cell_length_b                   46.744(3)
_cell_length_c                   46.744(3)
_cell_measurement_temperature    296(2)
_cell_volume                     102136(11)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_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      296(2)
_diffrn_measured_fraction_theta_full 0.953
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_source         Synchrotron
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.41328
_diffrn_reflns_av_R_equivalents  0.1957
_diffrn_reflns_av_sigmaI/netI    0.0817
_diffrn_reflns_limit_h_max       55
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_k_max       58
_diffrn_reflns_limit_k_min       -50
_diffrn_reflns_limit_l_max       58
_diffrn_reflns_limit_l_min       -55
_diffrn_reflns_number            380903
_diffrn_reflns_theta_full        14.97
_diffrn_reflns_theta_max         14.97
_diffrn_reflns_theta_min         1.13
_exptl_absorpt_coefficient_mu    0.032
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    0.212
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             6648
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.817
_refine_diff_density_min         -0.740
_refine_diff_density_rms         0.105
_refine_ls_extinction_coef       0.052(3)
_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   1.147
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     95
_refine_ls_number_reflns         9109
_refine_ls_number_restraints     39
_refine_ls_restrained_S_all      1.149
_refine_ls_R_factor_all          0.1726
_refine_ls_R_factor_gt           0.0981
_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^)+(0.2000P)^2^+15.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2874
_refine_ls_wR_factor_ref         0.3556
_reflns_number_gt                5144
_reflns_number_total             9109
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6ee02104b2.cif
_cod_data_source_block           S3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

'_symmetry_cell_setting' value 'Cubic' changed to 'cubic' according
to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/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 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 1544063--1544065.cif.
;
_cod_original_cell_volume        102136(12)
_cod_original_sg_symbol_H-M      Im-3m
_cod_database_code               1544065