#------------------------------------------------------------------------------
#$Date: 2016-09-10 02:30:37 +0300 (Sat, 10 Sep 2016) $
#$Revision: 186394 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/00/7040037.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_7040037
loop_
_publ_author_name
'Jiao, Jingjing'
'Dou, Li'
'Liu, Huimin'
'Chen, Fengli'
'Bai, Dongjie'
'Feng, Yunlong'
'Xiong, Shunshun'
'Chen, De-Li'
'He, Yabing'
_publ_section_title
;
 An aminopyrimidine-functionalized cage-based metal-organic framework
 exhibiting highly selective adsorption of C2H2 and CO2 over CH4.
;
_journal_issue                   34
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13373
_journal_page_last               13382
_journal_paper_doi               10.1039/c6dt02150f
_journal_volume                  45
_journal_year                    2016
_chemical_formula_sum            'C20 H13 Cu2 N3 O10'
_chemical_formula_weight         582.43
_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'
_symmetry_space_group_name_Hall  '-P 6c 2c'
_symmetry_space_group_name_H-M   'P 63/m m c'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-05-17 deposited with the CCDC.
2016-07-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   18.5653(6)
_cell_length_b                   18.5653(6)
_cell_length_c                   23.9636(11)
_cell_measurement_reflns_used    3099
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.6
_cell_measurement_theta_min      1
_cell_volume                     7153.0(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0866
_diffrn_reflns_av_unetI/netI     0.0253
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            115179
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.595
_diffrn_reflns_theta_min         1.266
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.921
_exptl_absorpt_correction_T_max  0.9217
_exptl_absorpt_correction_T_min  0.8092
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    0.811
_exptl_crystal_description       block
_exptl_crystal_F_000             1752
_exptl_crystal_recrystallization_method 'solvothermal reaction'
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.090
_platon_squeeze_details          ' ?'
_refine_diff_density_max         0.633
_refine_diff_density_min         -0.717
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.168
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     101
_refine_ls_number_reflns         3099
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.168
_refine_ls_R_factor_all          0.1025
_refine_ls_R_factor_gt           0.0777
_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)+(0.0710P)²+9.8183P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1628
_refine_ls_wR_factor_ref         0.1773
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2596
_reflns_number_total             3099
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6dt02150f2.cif
_cod_data_source_block           ZJNU-54
_cod_depositor_comments          'Adding full bibliography for 7040037.cif.'
_cod_original_cell_volume        7153.0(6)
_cod_database_code               7040037
_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   0.809
_shelx_estimated_absorpt_t_max   0.922
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x-y, x, z+1/2'
'-y, x-y, z'
'-x, -y, z+1/2'
'-x+y, -x, z'
'y, -x+y, z+1/2'
'-y, -x, -z+1/2'
'x-y, -y, -z'
'x, x-y, -z+1/2'
'y, x, -z'
'-x+y, y, -z+1/2'
'-x, -x+y, -z'
'-x, -y, -z'
'-x+y, -x, -z-1/2'
'y, -x+y, -z'
'x, y, -z-1/2'
'x-y, x, -z'
'-y, x-y, -z-1/2'
'y, x, z-1/2'
'-x+y, y, z'
'-x, -x+y, z-1/2'
'-y, -x, z'
'x-y, -y, z-1/2'
'x, x-y, 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 0.52377(2) 0.47623(2) -0.04531(2) 0.0380(2) Uani 1 2 d S T P
O1 O 0.48134(17) 0.37099(16) -0.00549(11) 0.0508(7) Uani 1 1 d . . .
O1W O 0.55958(19) 0.44042(19) -0.1196(2) 0.1029(19) Uani 1 2 d S T P
H1WA H 0.5793 0.4820 -0.1422 0.123 Uiso 1 1 d R U .
O2 O 0.44018(18) 0.41081(17) 0.07120(11) 0.0502(7) Uani 1 1 d . . .
N1 N 0.2389(6) 0.0848(5) 0.2007(3) 0.096(4) Uani 0.5 1 d . . P
N2 N 0.4359(8) 0.2577(8) 0.2500 0.091(4) Uani 0.5 2 d S T P
H2 H 0.4603 0.2818 0.2181 0.109 Uiso 0.5 1 d R U P
C1 C 0.4500(2) 0.3595(2) 0.04287(15) 0.0449(9) Uani 1 1 d . . .
C2 C 0.4225(2) 0.2764(2) 0.06923(14) 0.0418(8) Uani 1 1 d . . .
C3 C 0.4429(4) 0.22147(18) 0.0435(2) 0.0461(12) Uani 1 2 d S T P
H3A H 0.4701 0.2351 0.0092 0.055 Uiso 1 2 calc R U P
C4 C 0.3814(3) 0.2556(2) 0.11950(14) 0.0476(9) Uani 1 1 d . . .
H4A H 0.3676 0.2921 0.1365 0.057 Uiso 1 1 calc R U .
C5 C 0.3603(3) 0.18017(17) 0.1452(2) 0.0467(13) Uani 1 2 d S T P
C6 C 0.3167(4) 0.1584(2) 0.2005(2) 0.0556(14) Uani 1 2 d S T P
C7 C 0.3576(6) 0.1788(3) 0.2500 0.067(3) Uani 1 4 d S T P
C8 C 0.2073(11) 0.0574(11) 0.2500 0.109(7) Uani 0.5 2 d S T P
H8A H 0.1540 0.0111 0.2500 0.131 Uiso 0.5 2 d 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 0.0033 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'
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 89.23(16) 22_665 .
O1 Cu1 O2 168.15(11) 22_665 10
O1 Cu1 O2 89.17(12) . 10
O1 Cu1 O2 89.17(12) 22_665 13_665
O1 Cu1 O2 168.15(11) . 13_665
O2 Cu1 O2 89.99(17) 10 13_665
O1 Cu1 O1W 97.45(14) 22_665 .
O1 Cu1 O1W 97.45(14) . .
O2 Cu1 O1W 94.40(15) 10 .
O2 Cu1 O1W 94.40(15) 13_665 .
O1 Cu1 Cu1 84.15(8) 22_665 13_665
O1 Cu1 Cu1 84.15(8) . 13_665
O2 Cu1 Cu1 84.00(8) 10 13_665
O2 Cu1 Cu1 84.00(8) 13_665 13_665
O1W Cu1 Cu1 177.74(18) . 13_665
C1 O1 Cu1 122.5(2) . .
Cu1 O1W H1WA 107.8 . .
C1 O2 Cu1 122.7(2) . 13_665
N1 N1 C8 99.5(10) 24 .
N1 N1 C6 62.8(4) 24 .
C8 N1 C6 115.2(9) . .
C7 N2 N2 59.6(6) . 9
C7 N2 H2 120.4 . .
N2 N2 H2 104.4 9 .
O2 C1 O1 126.6(3) . .
O2 C1 C2 116.7(3) . .
O1 C1 C2 116.7(3) . .
C4 C2 C3 119.8(4) . .
C4 C2 C1 120.9(3) . .
C3 C2 C1 119.2(3) . .
C2 C3 C2 120.0(5) . 24
C2 C3 H3A 120.0 . .
C2 C3 H3A 120.0 24 .
C2 C4 C5 120.5(4) . .
C2 C4 H4A 119.8 . .
C5 C4 H4A 119.8 . .
C4 C5 C4 119.5(5) . 24
C4 C5 C6 120.3(2) . .
C4 C5 C6 120.3(2) 24 .
C7 C6 N1 115.4(6) . 24
C7 C6 N1 115.4(6) . .
N1 C6 N1 54.4(9) 24 .
C7 C6 C5 123.2(6) . .
N1 C6 C5 114.7(5) 24 .
N1 C6 C5 114.7(5) . .
C6 C7 C6 122.0(9) . 16_556
C6 C7 N2 114.7(4) . .
C6 C7 N2 114.7(4) 16_556 .
C6 C7 N2 114.7(4) . 9
C6 C7 N2 114.7(4) 16_556 9
N2 C7 N2 60.7(12) . 9
N1 C8 N1 129.8(15) . 16_556
N1 C8 C8 80.5(10) . 9
N1 C8 C8 80.5(10) 16_556 9
N1 C8 H8A 115.1 . .
N1 C8 H8A 115.1 16_556 .
C8 C8 H8A 113.1 9 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O1 1.952(2) 22_665
Cu1 O1 1.952(2) .
Cu1 O2 1.956(3) 10
Cu1 O2 1.956(3) 13_665
Cu1 O1W 2.121(4) .
Cu1 Cu1 2.6556(11) 13_665
O1 C1 1.266(4) .
O1W H1WA 0.8591 .
O2 C1 1.255(4) .
O2 Cu1 1.956(3) 13_665
N1 N1 1.286(19) 24
N1 C8 1.304(10) .
N1 C6 1.407(10) .
N2 C7 1.460(14) .
N2 N2 1.48(3) 9
N2 H2 0.8873 .
C1 C2 1.501(5) .
C2 C4 1.374(5) .
C2 C3 1.397(4) .
C3 C2 1.397(4) 24
C3 H3A 0.9300 .
C4 C5 1.395(5) .
C4 H4A 0.9300 .
C5 C4 1.395(5) 24
C5 C6 1.500(8) .
C6 C7 1.355(7) .
C6 N1 1.407(10) 24
C7 C6 1.355(7) 16_556
C7 N2 1.460(14) 9
C8 N1 1.304(10) 16_556
C8 C8 1.72(4) 9
C8 H8A 0.9298 .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 -0.046 -0.032 -0.001 4423.7 1229.4
