#------------------------------------------------------------------------------
#$Date: 2019-11-23 18:13:09 +0200 (Sat, 23 Nov 2019) $
#$Revision: 234381 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/49/7124955.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_7124955
loop_
_publ_author_name
'Gao, Chao-Ying'
'Tian, Hong-Rui'
'Ai, Jing'
'Li, Lei-Jiao'
'Dang, Song'
'Lan, Ya-Qian'
'Sun, Zhong-Ming'
_publ_section_title
;
 A microporous Cu-MOF with optimized open metal sites and pore spaces for
 high gas storage and active chemical fixation of CO2.
;
_journal_issue                   74
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              11147
_journal_page_last               11150
_journal_paper_doi               10.1039/c6cc05845k
_journal_volume                  52
_journal_year                    2016
_chemical_formula_sum            'C18 H12 Cu2 N0 O10 Si'
_chemical_formula_weight         543.45
_space_group_crystal_system      hexagonal
_space_group_IT_number           194
_space_group_name_Hall           '-P 6c 2c'
_space_group_name_H-M_alt        'P 63/m m c'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-08-13 deposited with the CCDC.
2016-08-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   18.5185(5)
_cell_length_b                   18.5185(5)
_cell_length_c                   19.1215(11)
_cell_measurement_reflns_used    3954
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      21.82
_cell_measurement_theta_min      2.20
_cell_volume                     5678.9(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0735
_diffrn_reflns_av_unetI/netI     0.0296
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            34876
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.057
_diffrn_reflns_theta_min         1.657
_exptl_absorpt_coefficient_mu    1.184
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6686
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    0.953
_exptl_crystal_description       block
_exptl_crystal_F_000             1632
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.120
_refine_diff_density_max         0.385
_refine_diff_density_min         -0.289
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     80
_refine_ls_number_reflns         2125
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.996
_refine_ls_R_factor_all          0.0561
_refine_ls_R_factor_gt           0.0419
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0526P)²+11.7071P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1199
_refine_ls_wR_factor_ref         0.1278
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1683
_reflns_number_total             2125
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6cc05845k2.cif
_cod_data_source_block           shelx
_cod_database_code               7124955
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;
_shelx_estimated_absorpt_t_min   0.815
_shelx_estimated_absorpt_t_max   0.871
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z+1/2'
'y, -x+y, z+1/2'
'x-y, x, z+1/2'
'y, x, -z'
'x-y, -y, -z'
'-x, -x+y, -z'
'-y, -x, -z+1/2'
'-x+y, y, -z+1/2'
'x, x-y, -z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'x, y, -z-1/2'
'-y, x-y, -z-1/2'
'-x+y, -x, -z-1/2'
'-y, -x, z'
'-x+y, y, z'
'x, x-y, z'
'y, x, z-1/2'
'x-y, -y, z-1/2'
'-x, -x+y, z-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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Cu1 Cu 0.47642(2) -0.04716(3) 0.05626(3) 0.0375(2) Uani 1 2 d S T P
Si1 Si 0.26565(13) 0.13282(6) 0.2500 0.0513(5) Uani 1 4 d S T P
O1 O 0.43949(16) 0.02918(14) 0.08988(13) 0.0520(6) Uani 1 1 d . . .
O2 O 0.48069(16) 0.10963(14) -0.00534(14) 0.0542(7) Uani 1 1 d . . .
O3 O 0.43801(17) -0.1240(3) 0.1473(3) 0.1068(18) Uani 1 2 d S T P
C3 C 0.3644(2) 0.1179(2) 0.14211(18) 0.0448(8) Uani 1 1 d . . .
H3 H 0.3469 0.0646 0.1619 0.054 Uiso 1 1 calc R U .
C4 C 0.3360(3) 0.16799(14) 0.1709(3) 0.0437(11) Uani 1 2 d S T P
C5 C 0.1992(4) 0.1828(4) 0.2500 0.0750(18) Uani 1 2 d S T P
H5A H 0.2349 0.2436 0.2500 0.112 Uiso 1 2 calc R U P
H5B H 0.1639 0.1655 0.2082 0.112 Uiso 0.5 1 calc R U P
H5C H 0.1639 0.1655 0.2918 0.112 Uiso 0.5 1 calc R U P
C2 C 0.4179(2) 0.14437(19) 0.08494(18) 0.0427(8) Uani 1 1 d . . .
C6 C 0.4429(3) 0.22143(15) 0.0561(3) 0.0443(11) Uani 1 2 d S T P
H6 H 0.4776 0.2388 0.0159 0.053 Uiso 1 2 calc R U P
C1 C 0.4485(2) 0.0900(2) 0.05402(18) 0.0440(8) Uani 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 '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
O2 Cu1 O2 88.99(15) 13_655 8
O2 Cu1 O1 89.16(11) 13_655 20_655
O2 Cu1 O1 168.31(10) 8 20_655
O2 Cu1 O1 168.32(10) 13_655 .
O2 Cu1 O1 89.16(11) 8 .
O1 Cu1 O1 90.32(15) 20_655 .
O2 Cu1 O3 96.34(14) 13_655 .
O2 Cu1 O3 96.34(14) 8 .
O1 Cu1 O3 95.33(14) 20_655 .
O1 Cu1 O3 95.33(14) . .
O2 Cu1 Cu1 83.54(8) 13_655 13_655
O2 Cu1 Cu1 83.54(8) 8 13_655
O1 Cu1 Cu1 84.78(7) 20_655 13_655
O1 Cu1 Cu1 84.79(7) . 13_655
O3 Cu1 Cu1 179.84(15) . 13_655
C5 Si1 C5 110.6(4) . 21
C5 Si1 C4 109.88(13) . .
C5 Si1 C4 109.88(13) 21 .
C5 Si1 C4 109.88(13) . 16_556
C5 Si1 C4 109.88(13) 21 16_556
C4 Si1 C4 106.6(3) . 16_556
C1 O1 Cu1 122.0(2) . .
C1 O2 Cu1 123.8(2) . 13_655
C4 C3 C2 121.2(3) . .
C4 C3 H3 119.4 . .
C2 C3 H3 119.4 . .
C3 C4 C3 118.1(5) 21 .
C3 C4 Si1 120.9(2) 21 .
C3 C4 Si1 120.9(2) . .
Si1 C5 H5A 109.5 . .
Si1 C5 H5B 109.5 . .
H5A C5 H5B 109.5 . .
Si1 C5 H5C 109.5 . .
H5A C5 H5C 109.5 . .
H5B C5 H5C 109.5 . .
C6 C2 C3 119.4(3) . .
C6 C2 C1 119.6(3) . .
C3 C2 C1 121.0(3) . .
C2 C6 C2 120.6(5) 21 .
C2 C6 H6 119.7 21 .
C2 C6 H6 119.7 . .
O2 C1 O1 125.9(3) . .
O2 C1 C2 116.7(3) . .
O1 C1 C2 117.4(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O2 1.959(2) 13_655
Cu1 O2 1.959(2) 8
Cu1 O1 1.961(2) 20_655
Cu1 O1 1.961(2) .
Cu1 O3 2.133(4) .
Cu1 Cu1 2.6301(10) 13_655
Si1 C5 1.874(6) .
Si1 C5 1.874(6) 21
Si1 C4 1.887(5) .
Si1 C4 1.887(5) 16_556
O1 C1 1.257(4) .
O2 C1 1.249(4) .
O2 Cu1 1.959(2) 13_655
C3 C4 1.387(4) .
C3 C2 1.390(5) .
C3 H3 0.9500 .
C4 C3 1.387(4) 21
C5 H5A 0.9800 .
C5 H5B 0.9800 .
C5 H5C 0.9800 .
C2 C6 1.377(4) .
C2 C1 1.501(5) .
C6 C2 1.377(4) 21
C6 H6 0.9500 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
C2 C3 C4 C3 -1.8(6) . 21
C2 C3 C4 Si1 -178.3(3) . .
C5 Si1 C4 C3 30.8(4) . 21
C5 Si1 C4 C3 152.7(4) 21 21
C4 Si1 C4 C3 -88.2(3) 16_556 21
C5 Si1 C4 C3 -152.7(4) . .
C5 Si1 C4 C3 -30.8(4) 21 .
C4 Si1 C4 C3 88.2(3) 16_556 .
C4 C3 C2 C6 -0.3(5) . .
C4 C3 C2 C1 180.0(3) . .
C3 C2 C6 C2 2.5(7) . 21
C1 C2 C6 C2 -177.8(3) . 21
Cu1 O2 C1 O1 0.8(5) 13_655 .
Cu1 O2 C1 C2 -179.2(2) 13_655 .
Cu1 O1 C1 O2 0.0(5) . .
Cu1 O1 C1 C2 180.0(2) . .
C6 C2 C1 O2 -14.9(5) . .
C3 C2 C1 O2 164.8(3) . .
C6 C2 C1 O1 165.1(4) . .
C3 C2 C1 O1 -15.2(5) . .
