#------------------------------------------------------------------------------
#$Date: 2016-10-08 01:29:39 +0300 (Sat, 08 Oct 2016) $
#$Revision: 187151 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/40/1544065.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1544065
loop_
_publ_author_name
'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.'
_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       'φ and ω 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+0.001xFc²λ³/sin(2θ)]^-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/[σ²(Fo²)+(0.2000P)²+15.0000P] where P=(Fo²+2Fc²)/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
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-x, y, -z'
'x, -y, -z'
'z, x, y'
'z, -x, -y'
'-z, -x, y'
'-z, x, -y'
'y, z, x'
'-y, z, -x'
'y, -z, -x'
'-y, -z, x'
'y, x, -z'
'-y, -x, -z'
'y, -x, z'
'-y, x, z'
'x, z, -y'
'-x, z, y'
'-x, -z, -y'
'x, -z, y'
'z, y, -x'
'z, -y, x'
'-z, y, x'
'-z, -y, -x'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'z+1/2, x+1/2, y+1/2'
'z+1/2, -x+1/2, -y+1/2'
'-z+1/2, -x+1/2, y+1/2'
'-z+1/2, x+1/2, -y+1/2'
'y+1/2, z+1/2, x+1/2'
'-y+1/2, z+1/2, -x+1/2'
'y+1/2, -z+1/2, -x+1/2'
'-y+1/2, -z+1/2, x+1/2'
'y+1/2, x+1/2, -z+1/2'
'-y+1/2, -x+1/2, -z+1/2'
'y+1/2, -x+1/2, z+1/2'
'-y+1/2, x+1/2, z+1/2'
'x+1/2, z+1/2, -y+1/2'
'-x+1/2, z+1/2, y+1/2'
'-x+1/2, -z+1/2, -y+1/2'
'x+1/2, -z+1/2, y+1/2'
'z+1/2, y+1/2, -x+1/2'
'z+1/2, -y+1/2, x+1/2'
'-z+1/2, y+1/2, x+1/2'
'-z+1/2, -y+1/2, -x+1/2'
'-x, -y, -z'
'x, y, -z'
'x, -y, z'
'-x, y, z'
'-z, -x, -y'
'-z, x, y'
'z, x, -y'
'z, -x, y'
'-y, -z, -x'
'y, -z, x'
'-y, z, x'
'y, z, -x'
'-y, -x, z'
'y, x, z'
'-y, x, -z'
'y, -x, -z'
'-x, -z, y'
'x, -z, -y'
'x, z, y'
'-x, z, -y'
'-z, -y, x'
'-z, y, -x'
'z, -y, -x'
'z, y, x'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, z+1/2'
'-z+1/2, -x+1/2, -y+1/2'
'-z+1/2, x+1/2, y+1/2'
'z+1/2, x+1/2, -y+1/2'
'z+1/2, -x+1/2, y+1/2'
'-y+1/2, -z+1/2, -x+1/2'
'y+1/2, -z+1/2, x+1/2'
'-y+1/2, z+1/2, x+1/2'
'y+1/2, z+1/2, -x+1/2'
'-y+1/2, -x+1/2, z+1/2'
'y+1/2, x+1/2, z+1/2'
'-y+1/2, x+1/2, -z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-x+1/2, -z+1/2, y+1/2'
'x+1/2, -z+1/2, -y+1/2'
'x+1/2, z+1/2, y+1/2'
'-x+1/2, z+1/2, -y+1/2'
'-z+1/2, -y+1/2, x+1/2'
'-z+1/2, y+1/2, -x+1/2'
'z+1/2, -y+1/2, -x+1/2'
'z+1/2, y+1/2, x+1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Cu1 Cu 0.5000 0.0000 0.22173(2) 0.1147(6) Uani 1 4 d S
O1 O 0.47056(4) 0.02941(4) 0.22568(7) 0.1366(11) Uani 1 1 d .
O2 O 0.5000 0.0000 0.17459(15) 0.175(2) Uani 1 4 d S
C1 C 0.46205(7) 0.03795(7) 0.2500 0.137(3) Uani 1 2 d S
C2 C 0.43948(6) 0.06052(6) 0.2500 0.148(2) Uani 1 2 d S
C3 C 0.42768(10) 0.06995(10) 0.22476(13) 0.210(3) Uani 1 1 d .
H3A H 0.4342 0.0624 0.2076 0.252 Uiso 1 1 calc R
C4 C 0.40633(11) 0.09031(12) 0.22433(15) 0.248(3) Uani 1 1 d U
H4A H 0.3979 0.0959 0.2072 0.297 Uiso 1 1 calc R
C5 C 0.39778(8) 0.10222(8) 0.2500 0.217(4) Uani 1 2 d SU
C6 C 0.37563(7) 0.12437(7) 0.2500 0.255(4) Uani 1 2 d SU
C7 C 0.35752(7) 0.14248(7) 0.2500 0.232(4) Uani 1 2 d SU
C8 C 0.33606(7) 0.16394(7) 0.2500 0.208(4) Uani 1 2 d SU
C9 C 0.31172(14) 0.15987(13) 0.23580(18) 0.288(4) Uani 1 1 d U
H9A H 0.3084 0.1431 0.2256 0.346 Uiso 1 1 calc R
C10 C 0.29029(13) 0.18271(13) 0.23674(17) 0.266(4) Uani 1 1 d .
H10A H 0.2732 0.1798 0.2270 0.319 Uiso 1 1 calc R
C11 C 0.29353(5) 0.20647(5) 0.2500 0.162(3) Uani 1 2 d S
C12 C 0.27114(4) 0.22886(4) 0.2500 0.152(3) Uani 1 2 d S
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0015 0.0009 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0056 0.0036 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3240 0.8257 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O1 Cu1 O1 89.43(11) 51 .
O1 Cu1 O1 169.1(2) 51 52_655
O1 Cu1 O1 89.55(11) . 52_655
O1 Cu1 O1 89.55(11) 51 2_655
O1 Cu1 O1 169.1(2) . 2_655
O1 Cu1 O1 89.43(11) 52_655 2_655
O1 Cu1 O2 95.43(10) 51 .
O1 Cu1 O2 95.43(10) . .
O1 Cu1 O2 95.43(10) 52_655 .
O1 Cu1 O2 95.43(10) 2_655 .
O1 Cu1 Cu1 84.57(10) 51 37_545
O1 Cu1 Cu1 84.57(10) . 37_545
O1 Cu1 Cu1 84.57(10) 52_655 37_545
O1 Cu1 Cu1 84.57(10) 2_655 37_545
O2 Cu1 Cu1 180.0 . 37_545
C1 O1 Cu1 121.8(3) . .
O1 C1 O1 127.2(4) 38 .
O1 C1 C2 116.4(2) 38 .
O1 C1 C2 116.4(2) . .
C3 C2 C3 118.6(5) 38 .
C3 C2 C1 120.7(2) 38 .
C3 C2 C1 120.7(2) . .
C2 C3 C4 121.6(5) . .
C3 C4 C5 118.4(6) . .
C4 C5 C4 121.4(6) . 38
C4 C5 C6 119.3(3) . .
C4 C5 C6 119.3(3) 38 .
C7 C6 C5 180.0(5) . .
C6 C7 C8 180.0(5) . .
C9 C8 C9 119.5(5) 38 .
C9 C8 C7 120.2(3) 38 .
C9 C8 C7 120.2(3) . .
C8 C9 C10 117.8(6) . .
C11 C10 C9 124.4(6) . .
C10 C11 C10 116.0(5) . 38
C10 C11 C12 122.0(3) . .
C10 C11 C12 122.0(3) 38 .
C12 C12 C12 120.000(2) 77 81
C12 C12 C11 120.000(1) 77 .
C12 C12 C11 120.000(1) 81 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O1 1.9537(19) 51
Cu1 O1 1.9537(19) .
Cu1 O1 1.9537(19) 52_655
Cu1 O1 1.9537(19) 2_655
Cu1 O2 2.203(7) .
Cu1 Cu1 2.6434(19) 37_545
O1 C1 1.269(3) .
C1 O1 1.269(3) 38
C1 C2 1.492(6) .
C2 C3 1.375(5) 38
C2 C3 1.375(5) .
C3 C4 1.379(6) .
C4 C5 1.382(6) .
C5 C4 1.382(6) 38
C5 C6 1.464(7) .
C6 C7 1.197(7) .
C7 C8 1.418(7) .
C8 C9 1.331(7) 38
C8 C9 1.331(7) .
C9 C10 1.465(5) .
C10 C11 1.281(7) .
C11 C10 1.281(7) 38
C11 C12 1.480(4) .
C12 C12 1.397(3) 77
C12 C12 1.397(3) 81
