#------------------------------------------------------------------------------
#$Date: 2019-11-24 11:43:38 +0200 (Sun, 24 Nov 2019) $
#$Revision: 237836 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/53/7125374.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_7125374
loop_
_publ_author_name
'Hu, Falu'
'Huang, Pan'
'Di, Zhengyi'
'Wu, Mingyan'
'Jiang, Feilong'
'Hong, Maochun'
_publ_section_title
;
 A robust cage-based framework for the highly selective purification of
 natural gas.
;
_journal_issue                   69
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              10257
_journal_page_last               10260
_journal_paper_doi               10.1039/c9cc03354h
_journal_volume                  55
_journal_year                    2019
_chemical_formula_sum            'C25 H19 Cu2 O12'
_chemical_formula_weight         638.48
_space_group_crystal_system      tetragonal
_space_group_IT_number           129
_space_group_name_Hall           '-P 4a 2a'
_space_group_name_H-M_alt        'P 4/n m m :2'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2019-05-31 deposited with the CCDC.	2019-07-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.9546(5)
_cell_length_b                   18.9546(5)
_cell_length_c                   13.4969(4)
_cell_measurement_reflns_used    3589
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      72.4840
_cell_measurement_theta_min      3.9880
_cell_volume                     4849.1(2)
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.5594
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0780
_diffrn_reflns_av_unetI/netI     0.0536
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            13690
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.250
_diffrn_reflns_theta_min         4.021
_exptl_absorpt_coefficient_mu    1.390
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.50208
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    0.875
_exptl_crystal_description       prism
_exptl_crystal_F_000             1292
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.785
_refine_diff_density_min         -0.402
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.977
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     111
_refine_ls_number_reflns         2670
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.977
_refine_ls_R_factor_all          0.0831
_refine_ls_R_factor_gt           0.0591
_refine_ls_shift/su_max          0.054
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1135P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1609
_refine_ls_wR_factor_ref         0.1789
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1806
_reflns_number_total             2670
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9cc03354h2.cif
_cod_data_source_block           D:\wmy\Hufl\CU-DAT~2\xray\useful\platon_sq
_cod_original_cell_volume        4849.1(3)
_cod_original_sg_symbol_H-M      'P 4/n m m'
_cod_database_code               7125374
_shelx_shelxl_version_number     2016/6
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y+1/2, x, z'
'-x+1/2, -y+1/2, z'
'y, -x+1/2, z'
'x+1/2, -y, -z'
'-x, y+1/2, -z'
'y+1/2, x+1/2, -z'
'-y, -x, -z'
'-x, -y, -z'
'y-1/2, -x, -z'
'x-1/2, y-1/2, -z'
'-y, x-1/2, -z'
'-x-1/2, y, z'
'x, -y-1/2, z'
'-y-1/2, -x-1/2, z'
'y, x, z'
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 0.46655(3) 0.46655(3) 0.42690(5) 0.0370(2) Uani 1 2 d S T P
O1 O 0.37975(14) 0.48214(14) 0.50238(18) 0.0508(7) Uani 1 1 d . . .
O2 O 0.43675(14) 0.54077(15) 0.62380(18) 0.0497(7) Uani 1 1 d . . .
O3 O 0.4163(2) 0.4163(2) 0.3008(3) 0.102(2) Uani 1 2 d S T P
O4 O 0.250000 0.62343(19) 0.9434(2) 0.0481(9) Uani 1 2 d S T P
C1 C 0.3829(2) 0.5190(2) 0.5812(3) 0.0432(8) Uani 1 1 d . . .
C2 C 0.31317(19) 0.53932(19) 0.6247(2) 0.0411(8) Uani 1 1 d . . .
C3 C 0.250000 0.5141(3) 0.5890(3) 0.0420(11) Uani 1 2 d S T P
H3 H 0.250000 0.478812 0.539059 0.050 Uiso 1 2 calc R U P
C4 C 0.31298(19) 0.5924(2) 0.6960(2) 0.0415(8) Uani 1 1 d . . .
H4 H 0.356479 0.610414 0.720136 0.050 Uiso 1 1 calc R U .
C5 C 0.250000 0.6193(3) 0.7320(3) 0.0372(10) Uani 1 2 d S T P
C6 C 0.250000 0.6862(2) 0.7901(3) 0.0345(10) Uani 1 2 d S T P
C7 C 0.250000 0.750000 0.7381(4) 0.0359(14) Uani 1 4 d S T P
C8 C 0.250000 0.750000 0.6259(4) 0.0474(17) Uani 1 4 d S T P
H8A H 0.292779 0.726632 0.601703 0.071 Uiso 0.25 1 calc R U P
H8B H 0.248848 0.798732 0.601703 0.071 Uiso 0.5 2 calc R U P
H8C H 0.208373 0.724636 0.601703 0.071 Uiso 0.25 1 calc R U P
C9 C 0.250000 0.6870(3) 0.8936(3) 0.0383(10) Uani 1 2 d S T P
C10 C 0.250000 0.750000 0.9447(4) 0.0364(14) Uani 1 4 d S T P
C11 C 0.1858(5) 0.5940(5) 0.9621(5) 0.061(2) Uani 0.5 1 d . . P
H11A H 0.191932 0.551540 1.002623 0.092 Uiso 0.5 1 calc R U P
H11B H 0.163021 0.581347 0.899385 0.092 Uiso 0.5 1 calc R U P
H11C H 0.156198 0.627957 0.997784 0.092 Uiso 0.5 1 calc R U P
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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 89.02(17) 16 .
O1 Cu1 O2 167.86(10) 16 8_666
O1 Cu1 O2 88.91(12) . 8_666
O1 Cu1 O2 88.92(12) 16 9_666
O1 Cu1 O2 167.86(10) . 9_666
O2 Cu1 O2 90.60(17) 8_666 9_666
O1 Cu1 O3 96.07(13) 16 .
O1 Cu1 O3 96.07(13) . .
O2 Cu1 O3 96.04(13) 8_666 .
O2 Cu1 O3 96.04(13) 9_666 .
O1 Cu1 Cu1 86.72(7) 16 9_666
O1 Cu1 Cu1 86.72(7) . 9_666
O2 Cu1 Cu1 81.22(7) 8_666 9_666
O2 Cu1 Cu1 81.22(7) 9_666 9_666
O3 Cu1 Cu1 176.08(17) . 9_666
C1 O1 Cu1 118.6(2) . .
C1 O2 Cu1 125.7(2) . 9_666
C11 O4 C11 126.6(9) 13_655 .
C11 O4 C9 116.6(4) 13_655 .
C11 O4 C9 116.6(4) . .
O2 C1 O1 127.3(3) . .
O2 C1 C2 117.4(3) . .
O1 C1 C2 115.3(3) . .
C3 C2 C4 119.4(3) . .
C3 C2 C1 122.8(3) . .
C4 C2 C1 117.3(3) . .
C2 C3 C2 120.9(5) 13_655 .
C5 C4 C2 120.7(3) . .
C4 C5 C4 118.9(4) 13_655 .
C4 C5 C6 119.8(2) 13_655 .
C4 C5 C6 119.8(2) . .
C9 C6 C7 119.6(4) . .
C9 C6 C5 122.3(4) . .
C7 C6 C5 118.2(4) . .
C6 C7 C6 119.7(5) 3_565 .
C6 C7 C8 120.1(3) 3_565 .
C6 C7 C8 120.1(3) . .
O4 C9 C10 120.8(4) . .
O4 C9 C6 118.6(4) . .
C10 C9 C6 120.6(4) . .
C9 C10 C9 120.0(5) . 3_565
C9 C10 C10 120.0(3) . 10_567
C9 C10 C10 120.0(3) 3_565 10_567
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O1 1.957(3) 16
Cu1 O1 1.957(3) .
Cu1 O2 1.961(3) 8_666
Cu1 O2 1.961(3) 9_666
Cu1 O3 2.170(4) .
Cu1 Cu1 2.6663(12) 9_666
O1 C1 1.275(4) .
O2 C1 1.242(4) .
O4 C11 1.363(9) 13_655
O4 C11 1.363(9) .
O4 C9 1.379(6) .
C1 C2 1.496(5) .
C2 C3 1.376(4) .
C2 C4 1.392(5) .
C4 C5 1.386(4) .
C5 C6 1.491(6) .
C6 C9 1.397(6) .
C6 C7 1.397(5) .
C7 C8 1.514(8) .
C9 C10 1.380(6) .
C10 C10 1.492(10) 10_567
