#------------------------------------------------------------------------------
#$Date: 2019-11-17 09:26:52 +0200 (Sun, 17 Nov 2019) $
#$Revision: 229096 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/03/7230304.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_7230304
loop_
_publ_author_name
'Yuan, Jiaqi'
'Mu, Li'
'Li, Jiantang'
'Zhang, Lirong'
'Li, Guanghua'
'Huo, Qisheng'
'Liu, Yunling'
_publ_section_title
;
 A water stable microporous metal--organic framework based on rod SBUs:
 synthesis, structure and adsorption properties
;
_journal_issue                   15
_journal_name_full               CrystEngComm
_journal_page_first              2169
_journal_paper_doi               10.1039/C8CE00064F
_journal_volume                  20
_journal_year                    2018
_chemical_formula_moiety         'C28 H34 Cu3 N6 O10'
_chemical_formula_sum            'C28 H34 Cu3 N6 O10'
_chemical_formula_weight         805.23
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-03-09 deposited with the CCDC.
2018-03-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.42(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.225(3)
_cell_length_b                   19.518(4)
_cell_length_c                   10.927(2)
_cell_measurement_reflns_used    2952
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      0.3845
_cell_measurement_theta_min      0.27480
_cell_volume                     3241.3(11)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0236
_diffrn_reflns_av_unetI/netI     0.0198
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            10463
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.364
_diffrn_reflns_theta_min         1.698
_exptl_absorpt_coefficient_mu    2.015
_exptl_absorpt_correction_T_max  0.3845
_exptl_absorpt_correction_T_min  0.2748
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.650
_exptl_crystal_description       block
_exptl_crystal_F_000             1644
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.17
_platon_squeeze_details
;
;
_refine_diff_density_max         0.250
_refine_diff_density_min         -0.181
_refine_diff_density_rms         0.045
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         2952
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.0217
_refine_ls_R_factor_gt           0.0192
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0299P)²+0.8504P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0522
_refine_ls_wR_factor_ref         0.0530
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2672
_reflns_number_total             2952
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8ce00064f2.cif
_cod_data_source_block           compound1
_cod_depositor_comments          'Adding full bibliography for 7230304.cif.'
_cod_database_code               7230304
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, 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 0.5000 0.52192(2) 0.2500 0.02096(8) Uani 1 2 d S T P
Cu2 Cu 0.53223(2) 0.42772(2) 0.47660(2) 0.02171(7) Uani 1 1 d . . .
O1 O 0.58891(8) 0.43811(7) 0.20267(11) 0.0359(3) Uani 1 1 d . . .
O2 O 0.62701(7) 0.39132(6) 0.38511(10) 0.0293(3) Uani 1 1 d . . .
O3 O 0.54857(7) 0.52250(6) 0.41892(10) 0.0200(2) Uani 1 1 d . . .
H3A H 0.5885(13) 0.5329(11) 0.4098(18) 0.030 Uiso 1 1 d . U .
O4 O 0.39744(8) 0.58240(7) 0.32022(11) 0.0352(3) Uani 1 1 d . . .
O5 O 0.29778(8) 0.56292(8) 0.16763(11) 0.0406(3) Uani 1 1 d . . .
C12 C 0.24674(15) 0.59133(18) 0.3616(2) 0.0773(9) Uani 1 1 d . . .
H12A H 0.1925 0.5998 0.3146 0.116 Uiso 1 1 calc R U .
H12B H 0.2619 0.6307 0.4111 0.116 Uiso 1 1 calc R U .
H12C H 0.2399 0.5523 0.4135 0.116 Uiso 1 1 calc R U .
N1 N 0.90937(10) 0.25387(8) 0.05362(14) 0.0341(3) Uani 1 1 d . . .
N2 N 0.98938(9) 0.16682(7) 0.00019(13) 0.0282(3) Uani 1 1 d . . .
C11 C 0.31880(12) 0.57755(10) 0.27605(17) 0.0336(4) Uani 1 1 d . . .
C1 C 0.93061(11) 0.18772(9) 0.07259(16) 0.0326(4) Uani 1 1 d . . .
H1 H 0.9060 0.1602 0.1309 0.039 Uiso 1 1 calc R U .
C2 C 0.95896(15) 0.27614(11) -0.0394(2) 0.0562(6) Uani 1 1 d . . .
H2 H 0.9588 0.3198 -0.0736 0.067 Uiso 1 1 calc R U .
C3 C 1.00748(15) 0.22260(10) -0.0710(2) 0.0514(6) Uani 1 1 d . . .
H3 H 1.0475 0.2230 -0.1320 0.062 Uiso 1 1 calc R U .
C4 C 0.84270(12) 0.29120(9) 0.11102(16) 0.0335(4) Uani 1 1 d . . .
C5 C 0.79898(12) 0.34313(10) 0.04692(16) 0.0369(4) Uani 1 1 d . . .
H5 H 0.8134 0.3539 -0.0323 0.044 Uiso 1 1 calc R U .
C6 C 0.73347(12) 0.37890(10) 0.10167(16) 0.0353(4) Uani 1 1 d . . .
H6 H 0.7044 0.4142 0.0589 0.042 Uiso 1 1 calc R U .
C7 C 0.71046(11) 0.36312(9) 0.21825(15) 0.0292(4) Uani 1 1 d . . .
C8 C 0.75575(13) 0.31148(10) 0.28248(17) 0.0425(5) Uani 1 1 d . . .
H8 H 0.7414 0.3009 0.3619 0.051 Uiso 1 1 calc R U .
C9 C 0.82224(14) 0.27540(11) 0.22959(18) 0.0447(5) Uani 1 1 d . . .
H9 H 0.8527 0.2410 0.2732 0.054 Uiso 1 1 calc R U .
C10 C 0.63589(10) 0.40117(9) 0.27215(15) 0.0258(4) 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'
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'
Cu Cu 0.3201 1.2651 '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
O3 Cu1 O3 179.33(7) 2_655 .
O3 Cu1 O4 95.33(5) 2_655 .
O3 Cu1 O4 84.30(5) . .
O3 Cu1 O4 84.30(5) 2_655 2_655
O3 Cu1 O4 95.33(5) . 2_655
O4 Cu1 O4 112.91(7) . 2_655
O3 Cu1 O1 91.31(5) 2_655 2_655
O3 Cu1 O1 89.18(5) . 2_655
O4 Cu1 O1 81.58(5) . 2_655
O4 Cu1 O1 165.15(5) 2_655 2_655
O3 Cu1 O1 89.18(5) 2_655 .
O3 Cu1 O1 91.31(5) . .
O4 Cu1 O1 165.15(5) . .
O4 Cu1 O1 81.58(5) 2_655 .
O1 Cu1 O1 84.18(7) 2_655 .
O2 Cu2 O3 93.84(5) . .
O2 Cu2 N2 89.24(5) . 8_456
O3 Cu2 N2 164.52(5) . 8_456
O2 Cu2 O3 169.52(5) . 5_666
O3 Cu2 O3 79.56(5) . 5_666
N2 Cu2 O3 99.29(5) 8_456 5_666
O2 Cu2 O4 98.12(5) . 5_666
O3 Cu2 O4 108.21(5) . 5_666
N2 Cu2 O4 86.31(5) 8_456 5_666
O3 Cu2 O4 76.53(5) 5_666 5_666
O2 Cu2 Cu2 133.19(4) . 5_666
O3 Cu2 Cu2 39.87(3) . 5_666
N2 Cu2 Cu2 136.98(4) 8_456 5_666
O3 Cu2 Cu2 39.70(3) 5_666 5_666
O4 Cu2 Cu2 92.93(3) 5_666 5_666
C10 O1 Cu1 128.80(11) . .
C10 O2 Cu2 125.02(11) . .
Cu1 O3 Cu2 104.42(5) . .
Cu1 O3 Cu2 109.58(6) . 5_666
Cu2 O3 Cu2 100.44(5) . 5_666
Cu1 O3 H3A 99.3(18) . .
Cu2 O3 H3A 118.3(19) . .
Cu2 O3 H3A 123.4(19) 5_666 .
C11 O4 Cu1 121.07(12) . .
C11 O4 Cu2 134.51(12) . 5_666
Cu1 O4 Cu2 89.51(5) . 5_666
C11 C12 H12A 109.5 . .
C11 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
C11 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
C1 N1 C2 106.29(14) . .
C1 N1 C4 126.47(15) . .
C2 N1 C4 127.00(16) . .
C1 N2 C3 105.37(15) . .
C1 N2 Cu2 128.19(12) . 8
C3 N2 Cu2 125.86(12) . 8
O5 C11 O4 124.35(16) . .
O5 C11 C12 118.48(17) . .
O4 C11 C12 117.17(18) . .
N2 C1 N1 112.15(15) . .
N2 C1 H1 123.9 . .
N1 C1 H1 123.9 . .
C3 C2 N1 106.29(17) . .
C3 C2 H2 126.9 . .
N1 C2 H2 126.9 . .
C2 C3 N2 109.90(17) . .
C2 C3 H3 125.0 . .
N2 C3 H3 125.0 . .
C5 C4 C9 120.63(16) . .
C5 C4 N1 119.13(16) . .
C9 C4 N1 120.24(16) . .
C4 C5 C6 119.32(16) . .
C4 C5 H5 120.3 . .
C6 C5 H5 120.3 . .
C7 C6 C5 121.17(17) . .
C7 C6 H6 119.4 . .
C5 C6 H6 119.4 . .
C6 C7 C8 118.98(16) . .
C6 C7 C10 119.42(16) . .
C8 C7 C10 121.59(15) . .
C9 C8 C7 120.72(17) . .
C9 C8 H8 119.6 . .
C7 C8 H8 119.6 . .
C4 C9 C8 119.14(18) . .
C4 C9 H9 120.4 . .
C8 C9 H9 120.4 . .
O1 C10 O2 126.42(15) . .
O1 C10 C7 117.86(15) . .
O2 C10 C7 115.71(15) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O3 1.9471(12) 2_655
Cu1 O3 1.9471(12) .
Cu1 O4 2.1362(13) .
Cu1 O4 2.1362(13) 2_655
Cu1 O1 2.2043(13) 2_655
Cu1 O1 2.2043(13) .
Cu2 O2 1.9386(11) .
Cu2 O3 1.9749(12) .
Cu2 N2 1.9792(14) 8_456
Cu2 O3 1.9819(12) 5_666
Cu2 O4 2.4148(14) 5_666
Cu2 Cu2 3.0407(6) 5_666
O1 C10 1.242(2) .
O2 C10 1.264(2) .
O3 Cu2 1.9818(12) 5_666
O3 H3A 0.65(2) .
O4 C11 1.268(2) .
O4 Cu2 2.4148(14) 5_666
O5 C11 1.242(2) .
C12 C11 1.507(3) .
C12 H12A 0.9600 .
C12 H12B 0.9600 .
C12 H12C 0.9600 .
N1 C1 1.344(2) .
N1 C2 1.372(2) .
N1 C4 1.425(2) .
N2 C1 1.295(2) .
N2 C3 1.375(2) .
N2 Cu2 1.9792(14) 8
C1 H1 0.9300 .
C2 C3 1.337(3) .
C2 H2 0.9300 .
C3 H3 0.9300 .
C4 C5 1.380(3) .
C4 C9 1.385(3) .
C5 C6 1.383(2) .
C5 H5 0.9300 .
C6 C7 1.376(2) .
C6 H6 0.9300 .
C7 C8 1.388(3) .
C7 C10 1.506(2) .
C8 C9 1.387(3) .
C8 H8 0.9300 .
C9 H9 0.9300 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O3 H3A O5 0.65(2) 2.06(2) 2.6931(18) 164(2) 2_655
C1 H1 O4 0.93 2.58 3.459(2) 158.9 3_545
C1 H1 O5 0.93 2.56 3.369(2) 145.7 3_545
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 0.000 0.500 -0.011 353.2 101.6
2 0.500 1.000 -0.008 353.2 101.6
