#------------------------------------------------------------------------------
#$Date: 2017-03-22 08:19:04 +0200 (Wed, 22 Mar 2017) $
#$Revision: 194404 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/79/7227917.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_7227917
loop_
_publ_author_name
'Wang, Di'
'Sun, Libo'
'Liu, Yuchuan'
'Du, Jianfeng'
'Wang, Shun'
'Song, Xiaowei'
'Liang, Zhiqiang'
_publ_section_title
;
 Synthesis, structure and gas adsorption properties of a stable
 microporous Cu-based metal--organic framework assembled from a T-shaped
 pyridyl dicarboxylate ligand
;
_journal_issue                   29
_journal_name_full               'RSC Adv.'
_journal_page_first              17697
_journal_paper_doi               10.1039/C7RA01125C
_journal_volume                  7
_journal_year                    2017
_chemical_formula_sum            'C19 H11 Cu N O4'
_chemical_formula_weight         380.83
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           148
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-03-30 deposited with the CCDC.
2017-03-12 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            18
_cell_length_a                   18.9711(9)
_cell_length_b                   18.9711(9)
_cell_length_c                   44.954(2)
_cell_measurement_temperature    296(2)
_cell_volume                     14011.5(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0452
_diffrn_reflns_av_sigmaI/netI    0.0291
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       53
_diffrn_reflns_limit_l_min       -49
_diffrn_reflns_number            30455
_diffrn_reflns_theta_full        25.33
_diffrn_reflns_theta_max         25.33
_diffrn_reflns_theta_min         1.32
_exptl_absorpt_coefficient_mu    0.714
_exptl_crystal_density_diffrn    0.812
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3474
_refine_diff_density_max         2.212
_refine_diff_density_min         -0.389
_refine_diff_density_rms         0.203
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.184
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         5645
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.184
_refine_ls_R_factor_all          0.0735
_refine_ls_R_factor_gt           0.0597
_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)+(0.1440P)²+33.0456P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2127
_refine_ls_wR_factor_ref         0.2315
_reflns_number_gt                4546
_reflns_number_total             5645
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7ra01125c2.cif
_cod_data_source_block           pp
_cod_original_cell_volume        14011.3(11)
_cod_database_code               7227917
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
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 0.52224(3) 0.47781(3) 0.025067(9) 0.0284(2) Uani 1 1 d .
N1 N 0.5411(2) 0.4593(2) 0.07178(7) 0.0410(8) Uani 1 1 d .
O1 O 0.5548(2) 0.5916(2) 0.03439(6) 0.0536(9) Uani 1 1 d .
O2 O 0.4084(2) 0.4453(2) 0.03440(6) 0.0529(9) Uani 1 1 d .
O3 O 0.62842(18) 0.5152(2) 0.00669(6) 0.0460(8) Uani 1 1 d .
O4 O 0.4849(2) 0.37158(18) 0.00674(6) 0.0467(8) Uani 1 1 d .
C1 C 0.5974(3) 0.5228(3) 0.08710(9) 0.0507(12) Uani 1 1 d .
H1 H 0.6429 0.5620 0.0770 0.061 Uiso 1 1 calc R
C2 C 0.5916(3) 0.5336(3) 0.11736(10) 0.0591(13) Uani 1 1 d .
H2 H 0.6324 0.5789 0.1271 0.071 Uiso 1 1 calc R
C3 C 0.5241(3) 0.4757(3) 0.13285(11) 0.0564(14) Uani 1 1 d .
C4 C 0.4664(3) 0.4082(3) 0.11733(10) 0.0592(14) Uani 1 1 d .
H4 H 0.4210 0.3673 0.1270 0.071 Uiso 1 1 calc R
C5 C 0.4774(3) 0.4027(3) 0.08703(9) 0.0507(12) Uani 1 1 d .
H5 H 0.4384 0.3572 0.0768 0.061 Uiso 1 1 calc R
C6 C 0.5115(4) 0.4888(4) 0.16457(11) 0.0686(16) Uani 1 1 d .
C11 C 0.6403(3) 0.5437(3) -0.01925(9) 0.0383(9) Uani 1 1 d .
C12 C 0.7190(3) 0.5640(3) -0.03386(9) 0.0453(11) Uani 1 1 d .
C13 C 0.7748(3) 0.5497(3) -0.01951(9) 0.0399(9) Uani 1 1 d .
H13 H 0.7651 0.5302 -0.0001 0.048 Uiso 1 1 calc R
C14 C 0.7344(3) 0.5947(4) -0.06297(10) 0.0554(13) Uani 1 1 d .
H14 H 0.6971 0.6053 -0.0725 0.067 Uiso 1 1 calc R
C15 C 0.4563(3) 0.3600(3) -0.01923(9) 0.0391(9) Uani 1 1 d .
C16 C 0.4360(3) 0.2811(3) -0.03382(9) 0.0438(10) Uani 1 1 d .
C17 C 0.4053(4) 0.2657(3) -0.06294(10) 0.0549(13) Uani 1 1 d .
H17 H 0.3946 0.3029 -0.0724 0.066 Uiso 1 1 calc R
C18 C 0.8047(3) 0.6093(4) -0.07770(11) 0.0600(15) Uani 1 1 d .
C19 C 0.8196(3) 0.6392(4) -0.10902(11) 0.0647(16) Uani 1 1 d .
C7A C 0.5385(11) 0.5655(9) 0.1747(3) 0.095(5) Uani 0.50 1 d P
C8A C 0.4348(9) 0.4615(11) 0.1748(3) 0.096(6) Uani 0.50 1 d P
C7B C 0.5791(7) 0.5288(9) 0.1842(2) 0.073(4) Uani 0.50 1 d P
C8B C 0.4707(9) 0.4204(7) 0.1843(2) 0.072(4) Uani 0.50 1 d P
C9A C 0.5647(7) 0.5407(8) 0.2138(2) 0.067(3) Uani 0.50 1 d P
C9B C 0.7533(8) 0.6105(12) -0.1285(2) 0.092(5) Uani 0.50 1 d P
C10A C 0.8976(8) 0.6904(10) -0.1196(2) 0.069(3) Uani 0.50 1 d P
C10B C 0.8569(10) 0.6099(13) -0.1285(2) 0.096(6) Uani 0.50 1 d 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'
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 O4 88.39(15) . .
O3 Cu1 O1 89.47(16) . .
O4 Cu1 O1 166.75(12) . .
O3 Cu1 O2 166.66(12) . .
O4 Cu1 O2 89.53(16) . .
O1 Cu1 O2 89.54(17) . .
O3 Cu1 N1 104.03(13) . .
O4 Cu1 N1 104.09(13) . .
O1 Cu1 N1 89.11(13) . .
O2 Cu1 N1 89.25(13) . .
O3 Cu1 Cu1 87.70(8) . 10_665
O4 Cu1 Cu1 87.77(8) . 10_665
O1 Cu1 Cu1 79.08(8) . 10_665
O2 Cu1 Cu1 79.05(8) . 10_665
N1 Cu1 Cu1 163.35(10) . 10_665
C1 N1 C5 117.0(4) . .
C1 N1 Cu1 118.2(3) . .
C5 N1 Cu1 117.8(3) . .
C15 O1 Cu1 128.1(3) 10_665 .
C11 O2 Cu1 128.2(3) 10_665 .
C11 O3 Cu1 118.6(3) . .
C15 O4 Cu1 118.3(3) . .
N1 C1 C2 123.5(5) . .
C3 C2 C1 119.0(5) . .
C2 C3 C4 117.9(4) . .
C2 C3 C6 120.8(5) . .
C4 C3 C6 121.2(5) . .
C3 C4 C5 118.9(5) . .
N1 C5 C4 123.5(5) . .
C8A C6 C7A 93.1(11) . .
C8A C6 C7B 120.1(8) . .
C7A C6 C7B 57.6(9) . .
C8A C6 C8B 57.1(9) . .
C7A C6 C8B 120.4(7) . .
C7B C6 C8B 91.9(9) . .
C8A C6 C3 119.5(7) . .
C7A C6 C3 119.6(7) . .
C7B C6 C3 120.4(7) . .
C8B C6 C3 119.9(6) . .
O2 C11 O3 126.2(4) 10_665 .
O2 C11 C12 116.5(4) 10_665 .
O3 C11 C12 117.3(3) . .
C13 C12 C14 119.8(4) . .
C13 C12 C11 120.7(4) . .
C14 C12 C11 119.4(4) . .
C12 C13 C16 120.4(4) . 3_665
C18 C14 C12 120.6(4) . .
O1 C15 O4 126.6(4) 10_665 .
O1 C15 C16 116.4(4) 10_665 .
O4 C15 C16 117.0(3) . .
C13 C16 C17 119.7(4) 2_655 .
C13 C16 C15 120.9(4) 2_655 .
C17 C16 C15 119.3(4) . .
C18 C17 C16 120.6(4) 2_655 .
C14 C18 C17 118.9(4) . 3_665
C14 C18 C19 120.5(4) . .
C17 C18 C19 120.6(4) 3_665 .
C10A C19 C9A 91.7(9) . 8_654
C10A C19 C9B 119.7(7) . .
C9A C19 C9B 59.1(9) 8_654 .
C10A C19 C10B 59.4(9) . .
C9A C19 C10B 119.9(7) 8_654 .
C9B C19 C10B 89.4(10) . .
C10A C19 C18 121.5(6) . .
C9A C19 C18 121.5(6) 8_654 .
C9B C19 C18 118.7(7) . .
C10B C19 C18 118.5(7) . .
C7B C7A C6 63.7(10) . .
C7B C7A C9B 90.9(13) . 6_565
C6 C7A C9B 121.1(11) . 6_565
C7B C7A C9A 45.9(8) . .
C6 C7A C9A 92.8(10) . .
C9B C7A C9A 45.0(9) 6_565 .
C7B C7A C8A 91.4(11) . .
C6 C7A C8A 43.4(7) . .
C9B C7A C8A 89.9(9) 6_565 .
C9A C7A C8A 90.2(8) . .
C8B C8A C6 64.5(10) . .
C8B C8A C10B 91.5(14) . 6_565
C6 C8A C10B 121.6(11) . 6_565
C8B C8A C10A 46.1(8) . 6_565
C6 C8A C10A 93.1(11) . 6_565
C10B C8A C10A 45.4(9) 6_565 6_565
C8B C8A C7A 92.3(11) . .
C6 C8A C7A 43.4(7) . .
C10B C8A C7A 90.1(9) 6_565 .
C10A C8A C7A 90.5(8) 6_565 .
C7A C7B C9A 90.6(12) . .
C7A C7B C6 58.7(8) . .
C9A C7B C6 118.6(10) . .
C7A C7B C9B 46.6(8) . 6_565
C9A C7B C9B 44.0(8) . 6_565
C6 C7B C9B 89.7(9) . 6_565
C8A C8B C10A 90.3(12) . 6_565
C8A C8B C6 58.4(8) . .
C10A C8B C6 117.7(10) 6_565 .
C8A C8B C10B 46.3(8) . 6_565
C10A C8B C10B 44.0(8) 6_565 6_565
C6 C8B C10B 89.4(9) . 6_565
C9B C9A C19 60.6(8) 6_565 6_565
C9B C9A C7B 91.1(11) 6_565 .
C19 C9A C7B 121.6(10) 6_565 .
C9B C9A C7A 47.6(8) 6_565 .
C19 C9A C7A 92.3(9) 6_565 .
C7B C9A C7A 43.5(8) . .
C9B C9A C10A 89.2(9) 6_565 6_565
C19 C9A C10A 44.0(6) 6_565 6_565
C7B C9A C10A 91.0(8) . 6_565
C7A C9A C10A 89.5(7) . 6_565
C9A C9B C19 60.3(9) 8_654 .
C9A C9B C7A 87.4(14) 8_654 8_654
C19 C9B C7A 118.5(12) . 8_654
C9A C9B C10B 90.9(10) 8_654 .
C19 C9B C10B 45.4(6) . .
C7A C9B C10B 90.1(9) 8_654 .
C9A C9B C7B 44.8(8) 8_654 8_654
C19 C9B C7B 90.5(10) . 8_654
C7A C9B C7B 42.6(9) 8_654 8_654
C10B C9B C7B 91.3(8) . 8_654
C10B C10A C19 61.0(8) . .
C10B C10A C8B 91.3(11) . 8_654
C19 C10A C8B 122.4(10) . 8_654
C10B C10A C8A 47.8(8) . 8_654
C19 C10A C8A 92.7(9) . 8_654
C8B C10A C8A 43.6(8) 8_654 8_654
C10B C10A C9A 89.8(9) . 8_654
C19 C10A C9A 44.3(6) . 8_654
C8B C10A C9A 91.6(8) 8_654 8_654
C8A C10A C9A 89.8(7) 8_654 8_654
C10A C10B C19 59.6(9) . .
C10A C10B C8A 86.8(14) . 8_654
C19 C10B C8A 117.9(12) . 8_654
C10A C10B C9B 90.0(10) . .
C19 C10B C9B 45.2(6) . .
C8A C10B C9B 89.9(9) 8_654 .
C10A C10B C8B 44.6(8) . 8_654
C19 C10B C8B 90.2(10) . 8_654
C8A C10B C8B 42.2(9) 8_654 8_654
C9B C10B C8B 91.2(8) . 8_654
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O3 1.953(3) .
Cu1 O4 1.953(3) .
Cu1 O1 1.971(3) .
Cu1 O2 1.971(3) .
Cu1 N1 2.188(3) .
Cu1 Cu1 2.6853(8) 10_665
N1 C1 1.333(6) .
N1 C5 1.336(6) .
O1 C15 1.244(5) 10_665
O2 C11 1.247(5) 10_665
O3 C11 1.257(5) .
O4 C15 1.260(5) .
C1 C2 1.388(6) .
C2 C3 1.387(7) .
C3 C4 1.387(7) .
C3 C6 1.487(7) .
C4 C5 1.390(6) .
C6 C8A 1.356(16) .
C6 C7A 1.357(16) .
C6 C7B 1.423(12) .
C6 C8B 1.437(12) .
C11 O2 1.247(5) 10_665
C11 C12 1.495(6) .
C12 C13 1.379(6) .
C12 C14 1.402(6) .
C13 C16 1.378(6) 3_665
C14 C18 1.387(7) .
C15 O1 1.244(5) 10_665
C15 C16 1.497(6) .
C16 C13 1.379(6) 2_655
C16 C17 1.403(6) .
C17 C18 1.388(7) 2_655
C18 C17 1.388(7) 3_665
C18 C19 1.491(7) .
C19 C10A 1.385(14) .
C19 C9A 1.393(13) 8_654
C19 C9B 1.399(13) .
C19 C10B 1.404(13) .
C7A C7B 1.34(2) .
C7A C9B 1.439(15) 6_565
C7A C9A 1.95(2) .
C7A C8A 1.97(2) .
C8A C8B 1.34(2) .
C8A C10B 1.438(15) 6_565
C8A C10A 1.94(2) 6_565
C7B C9A 1.397(14) .
C7B C9B 1.98(2) 6_565
C8B C10A 1.397(14) 6_565
C8B C10B 1.99(2) 6_565
C9A C9B 1.38(2) 6_565
C9A C19 1.394(13) 6_565
C9A C10A 1.993(17) 6_565
C9B C9A 1.38(2) 8_654
C9B C7A 1.439(15) 8_654
C9B C10B 1.971(18) .
C9B C7B 1.98(2) 8_654
C10A C10B 1.38(2) .
C10A C8B 1.397(14) 8_654
C10A C8A 1.94(2) 8_654
C10A C9A 1.993(17) 8_654
C10B C8A 1.438(15) 8_654
C10B C8B 1.99(2) 8_654
