#------------------------------------------------------------------------------
#$Date: 2019-11-23 15:51:46 +0200 (Sat, 23 Nov 2019) $
#$Revision: 233901 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/60/7236074.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_7236074
loop_
_publ_author_name
'Zhang, Lei'
'Qian, Jinjie'
'Yang, Wenbin'
'Kuang, Xiaofei'
'Zhang, Jun'
'Cui, Yixin'
'Wu, Weiming'
'Wu, Xiao-Yuan'
'Lu, Can-Zhong'
'Chen, Wen-Zhe'
_publ_section_title
;
 A (3,8)-connected metal--organic framework with a unique binuclear
 [Ni2(μ2-OH)(COO)2] node for high H2 and CO2 adsorption capacities
;
_journal_issue                   30
_journal_name_full               'Journal of Materials Chemistry A'
_journal_page_first              15399
_journal_paper_doi               10.1039/C5TA03493K
_journal_volume                  3
_journal_year                    2015
_chemical_formula_sum            'C66 H88 N16 Ni2 O21'
_chemical_formula_weight         1558.94
_space_group_IT_number           36
_space_group_name_Hall           'C 2c -2'
_space_group_name_H-M_alt        'C m c 21'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'C m c 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-04-27 deposited with the CCDC.
2015-06-25 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   24.345(4)
_cell_length_b                   20.477(3)
_cell_length_c                   19.098(3)
_cell_measurement_reflns_used    14385
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      27.4971
_cell_measurement_theta_min      2.2571
_cell_volume                     9521(3)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_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  0.0168
_diffrn_reflns_av_unetI/netI     0.0222
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            29797
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.26
_exptl_absorpt_coefficient_mu    0.460
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9372
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.067
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3224
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_platon_squeeze_details
;
The contribution of disordered solvent molecules was treated as diffuse 
using the SQUEEZE procedure implemented in PLATON, 
subsequently a set of solvent-free diffraction intensities was produced. 
The final formula of 1 was figured out based on 
the SQUEEZE results, elemental analysis data and TGA data.
;
_refine_diff_density_max         0.530
_refine_diff_density_min         -0.345
_refine_diff_density_rms         0.046
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     321
_refine_ls_number_reflns         10913
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0307
_refine_ls_R_factor_gt           0.0298
_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)+(0.0617P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0828
_refine_ls_wR_factor_ref         0.0836
_reflns_number_gt                10424
_reflns_number_total             10913
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ta03493k2.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

data item '_symmetry_cell_setting' value 'Orthorhombic' was changed
to 'orthorhombic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      Cmc2(1)
_cod_database_code               7236074
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'x, -y, z+1/2'
'-x, y, z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z+1/2'
'x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, 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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.070287(5) -0.225397(6) 0.890813(13) 0.01423(5) Uani 1 1 d . . .
O1 O 0.0000 -0.17919(5) 0.87457(5) 0.0058(2) Uani 1 2 d S . .
O2 O 0.04608(4) -0.25397(5) 0.98895(5) 0.0247(2) Uani 1 1 d . . .
O3 O -0.04590(4) -0.68859(4) 1.34688(5) 0.0238(2) Uani 1 1 d . . .
N1 N 0.09474(5) -0.19690(6) 0.79036(6) 0.0211(2) Uani 1 1 d . . .
N2 N 0.35569(5) -0.22647(5) 0.42106(7) 0.0240(3) Uani 1 1 d . . .
N3 N 0.10135(4) 0.13650(5) 0.42989(6) 0.0195(2) Uani 1 1 d . . .
N4 N 0.13486(6) -0.06592(6) 0.57308(7) 0.0335(3) Uani 1 1 d . . .
N5 N 0.19718(6) -0.15483(7) 0.56819(7) 0.0350(3) Uani 1 1 d . . .
N6 N 0.20256(5) -0.07081(6) 0.48266(7) 0.0304(3) Uani 1 1 d . . .
C1 C 0.0000 -0.27385(8) 1.00863(10) 0.0178(4) Uani 1 2 d S . .
C2 C 0.0000 -0.32865(10) 1.06171(12) 0.0306(5) Uani 1 2 d S . .
C3 C 0.04819(8) -0.35527(11) 1.08497(14) 0.0610(7) Uani 1 1 d . . .
H3B H 0.0815 -0.3380 1.0698 0.073 Uiso 1 1 calc R . .
C4 C 0.04796(8) -0.40778(13) 1.13100(15) 0.0751(9) Uani 1 1 d . . .
H4B H 0.0812 -0.4260 1.1450 0.090 Uiso 1 1 calc R . .
C5 C 0.0000 -0.43316(13) 1.15623(17) 0.0486(7) Uani 1 2 d S . .
C6 C 0.0000 -0.49395(14) 1.20046(17) 0.0495(7) Uani 1 2 d S . .
C7A C 0.04612(16) -0.5116(2) 1.2379(2) 0.0403(11) Uiso 0.482(7) 1 d P A 1
H7AA H 0.0773 -0.4855 1.2356 0.048 Uiso 0.482(7) 1 calc PR A 1
C8A C 0.04683(17) -0.5682(2) 1.2795(2) 0.0398(11) Uiso 0.482(7) 1 d P A 1
H8AA H 0.0790 -0.5806 1.3021 0.048 Uiso 0.482(7) 1 calc PR A 1
C7B C 0.04751(15) -0.53238(19) 1.2085(2) 0.0369(10) Uiso 0.518(7) 1 d P A -2
H7BA H 0.0797 -0.5201 1.1858 0.044 Uiso 0.518(7) 1 calc PR A -2
C8B C 0.04740(15) -0.58728(19) 1.2488(2) 0.0378(10) Uiso 0.518(7) 1 d P A -2
H8BA H 0.0788 -0.6130 1.2514 0.045 Uiso 0.518(7) 1 calc PR A -2
C9 C 0.0000 -0.60535(10) 1.28667(12) 0.0263(4) Uani 1 2 d S . .
C10 C 0.0000 -0.66624(9) 1.33113(10) 0.0195(4) Uani 1 2 d S . .
C11 C 0.13005(8) -0.23063(8) 0.75058(9) 0.0363(4) Uani 1 1 d . . .
H11A H 0.1413 -0.2715 0.7662 0.044 Uiso 1 1 calc R . .
C12 C 0.15063(9) -0.20818(9) 0.68791(10) 0.0451(5) Uani 1 1 d . . .
H12A H 0.1763 -0.2326 0.6631 0.054 Uiso 1 1 calc R . .
C13 C 0.13226(6) -0.14813(7) 0.66213(8) 0.0310(3) Uani 1 1 d . . .
C14 C 0.09376(7) -0.11429(8) 0.70092(9) 0.0332(4) Uani 1 1 d . . .
H14A H 0.0799 -0.0747 0.6848 0.040 Uiso 1 1 calc R . .
C15 C 0.07603(6) -0.13988(8) 0.76396(8) 0.0277(3) Uani 1 1 d . . .
H15A H 0.0500 -0.1167 0.7894 0.033 Uiso 1 1 calc R . .
C16 C 0.33877(6) -0.17017(7) 0.39647(10) 0.0302(3) Uani 1 1 d . . .
H16A H 0.3577 -0.1524 0.3587 0.036 Uiso 1 1 calc R . .
C17 C 0.29454(7) -0.13531(9) 0.42303(9) 0.0390(4) Uani 1 1 d . . .
H17A H 0.2838 -0.0960 0.4029 0.047 Uiso 1 1 calc R . .
C18 C 0.26685(7) -0.16060(8) 0.48043(9) 0.0328(4) Uani 1 1 d . . .
C19 C 0.28653(9) -0.21796(9) 0.50979(12) 0.0524(6) Uani 1 1 d . . .
H19A H 0.2700 -0.2357 0.5493 0.063 Uiso 1 1 calc R . .
C20 C 0.33086(9) -0.24796(10) 0.47938(11) 0.0505(6) Uani 1 1 d . . .
H20A H 0.3446 -0.2855 0.5005 0.061 Uiso 1 1 calc R . .
C21 C 0.07659(6) 0.10838(8) 0.48492(8) 0.0259(3) Uani 1 1 d . . .
H21A H 0.0461 0.1290 0.5043 0.031 Uiso 1 1 calc R . .
C22 C 0.09418(7) 0.05024(8) 0.51432(9) 0.0326(4) Uani 1 1 d . . .
H22A H 0.0762 0.0328 0.5530 0.039 Uiso 1 1 calc R . .
C23 C 0.13881(7) 0.01858(7) 0.48549(8) 0.0313(3) Uani 1 1 d . . .
C24 C 0.16484(7) 0.04738(9) 0.42836(10) 0.0436(5) Uani 1 1 d . . .
H24A H 0.1950 0.0274 0.4076 0.052 Uiso 1 1 calc R . .
C25 C 0.14528(6) 0.10594(8) 0.40299(9) 0.0341(4) Uani 1 1 d . . .
H25A H 0.1634 0.1252 0.3654 0.041 Uiso 1 1 calc R . .
C26 C 0.15589(7) -0.12155(8) 0.59752(9) 0.0361(4) Uani 1 1 d . . .
C27 C 0.21938(7) -0.12692(8) 0.51174(9) 0.0367(4) Uani 1 1 d . . .
C28 C 0.16006(7) -0.04251(8) 0.51536(8) 0.0350(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'
Ni Ni 0.3393 1.1124 '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 Ni1 O3 95.55(4) . 2_544
O1 Ni1 O2 91.79(4) . .
O3 Ni1 O2 92.63(4) 2_544 .
O1 Ni1 N1 88.22(4) . .
O3 Ni1 N1 86.93(5) 2_544 .
O2 Ni1 N1 179.56(5) . .
O1 Ni1 N3 87.30(4) . 3
O3 Ni1 N3 174.91(4) 2_544 3
O2 Ni1 N3 91.49(4) . 3
N1 Ni1 N3 88.95(5) . 3
O1 Ni1 N2 173.30(5) . 6_545
O3 Ni1 N2 87.61(4) 2_544 6_545
O2 Ni1 N2 82.15(5) . 6_545
N1 Ni1 N2 97.86(5) . 6_545
N3 Ni1 N2 90.01(4) 3 6_545
Ni1 O1 Ni1 119.61(5) . 4
C1 O2 Ni1 128.70(10) . .
C10 O3 Ni1 132.73(10) . 2_545
C11 N1 C15 116.78(12) . .
C11 N1 Ni1 123.99(10) . .
C15 N1 Ni1 119.17(9) . .
C16 N2 C20 116.37(13) . .
C16 N2 Ni1 125.07(10) . 6_544
C20 N2 Ni1 116.98(11) . 6_544
C25 N3 C21 117.25(12) . .
C25 N3 Ni1 123.60(9) . 3_554
C21 N3 Ni1 119.14(9) . 3_554
C26 N4 C28 114.51(12) . .
C27 N5 C26 115.12(12) . .
C27 N6 C28 114.42(12) . .
O2 C1 O2 127.43(17) . 4
O2 C1 C2 116.28(8) . .
O2 C1 C2 116.28(8) 4 .
C3 C2 C3 118.1(2) . 4
C3 C2 C1 120.90(10) . .
C3 C2 C1 120.90(10) 4 .
C2 C3 C4 120.72(17) . .
C5 C4 C3 121.42(18) . .
C4 C5 C4 117.5(2) 4 .
C4 C5 C6 120.86(11) 4 .
C4 C5 C6 120.86(11) . .
C7A C6 C7A 108.9(4) . 4
C7A C6 C7B 29.34(18) . .
C7A C6 C7B 117.8(3) 4 .
C7A C6 C7B 117.8(3) . 4
C7A C6 C7B 29.34(18) 4 4
C7B C6 C7B 110.5(3) . 4
C7A C6 C5 120.5(2) . .
C7A C6 C5 120.5(2) 4 .
C7B C6 C5 121.59(18) . .
C7B C6 C5 121.59(18) 4 .
C6 C7A C8A 121.3(3) . .
C9 C8A C7A 120.1(3) . .
C8B C7B C6 121.4(3) . .
C7B C8B C9 120.5(3) . .
C8A C9 C8A 111.7(4) . 4
C8A C9 C8B 29.22(18) . .
C8A C9 C8B 118.7(2) 4 .
C8A C9 C8B 118.7(2) . 4
C8A C9 C8B 29.22(18) 4 4
C8B C9 C8B 109.7(3) . 4
C8A C9 C10 120.86(18) . .
C8A C9 C10 120.86(18) 4 .
C8B C9 C10 120.34(17) . .
C8B C9 C10 120.34(17) 4 .
O3 C10 O3 127.78(17) 4 .
O3 C10 C9 116.11(9) 4 .
O3 C10 C9 116.11(9) . .
N1 C11 C12 123.68(14) . .
C11 C12 C13 118.93(15) . .
C14 C13 C12 118.00(14) . .
C14 C13 C26 122.10(13) . .
C12 C13 C26 119.83(13) . .
C13 C14 C15 119.27(14) . .
N1 C15 C14 123.20(13) . .
N2 C16 C17 124.41(14) . .
C18 C17 C16 118.29(14) . .
C19 C18 C17 117.89(14) . .
C19 C18 C27 120.23(14) . .
C17 C18 C27 121.84(13) . .
C20 C19 C18 118.70(16) . .
N2 C20 C19 124.01(16) . .
N3 C21 C22 123.24(13) . .
C23 C22 C21 119.06(13) . .
C22 C23 C24 118.16(13) . .
C22 C23 C28 121.49(13) . .
C24 C23 C28 120.30(13) . .
C25 C24 C23 119.11(14) . .
N3 C25 C24 123.15(13) . .
N4 C26 N5 125.26(13) . .
N4 C26 C13 117.46(13) . .
N5 C26 C13 117.28(13) . .
N5 C27 N6 125.32(13) . .
N5 C27 C18 116.45(13) . .
N6 C27 C18 118.22(13) . .
N6 C28 N4 125.30(13) . .
N6 C28 C23 117.33(13) . .
N4 C28 C23 117.36(13) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 O1 1.9797(6) .
Ni1 O3 2.0392(9) 2_544
Ni1 O2 2.0501(11) .
Ni1 N1 2.0918(12) .
Ni1 N3 2.1076(11) 3
Ni1 N2 2.1337(13) 6_545
O1 Ni1 1.9797(6) 4
O2 C1 1.2511(13) .
O3 C10 1.2445(13) .
O3 Ni1 2.0392(9) 2_545
N1 C11 1.3390(19) .
N1 C15 1.3509(19) .
N2 C16 1.3111(18) .
N2 C20 1.342(2) .
N2 Ni1 2.1337(13) 6_544
N3 C25 1.3413(17) .
N3 C21 1.3414(18) .
N3 Ni1 2.1076(11) 3_554
N4 C26 1.3334(19) .
N4 C28 1.3495(18) .
N5 C27 1.3345(19) .
N5 C26 1.3374(18) .
N6 C27 1.3402(19) .
N6 C28 1.3404(18) .
C1 O2 1.2511(13) 4
C1 C2 1.512(3) .
C2 C3 1.368(2) .
C2 C3 1.368(2) 4
C3 C4 1.389(2) .
C4 C5 1.366(2) .
C5 C4 1.366(2) 4
C5 C6 1.504(3) .
C6 C7A 1.380(4) .
C6 C7A 1.380(4) 4
C6 C7B 1.407(4) .
C6 C7B 1.407(4) 4
C7A C8A 1.404(6) .
C8A C9 1.378(4) .
C7B C8B 1.363(5) .
C8B C9 1.411(4) .
C9 C8A 1.378(4) 4
C9 C8B 1.411(4) 4
C9 C10 1.509(3) .
C10 O3 1.2445(13) 4
C11 C12 1.376(2) .
C12 C13 1.398(2) .
C13 C14 1.381(2) .
C13 C26 1.466(2) .
C14 C15 1.382(2) .
C16 C17 1.388(2) .
C17 C18 1.387(2) .
C18 C19 1.387(2) .
C18 C27 1.473(2) .
C19 C20 1.371(2) .
C21 C22 1.384(2) .
C22 C23 1.380(2) .
C23 C24 1.393(2) .
C23 C28 1.469(2) .
C24 C25 1.378(2) .
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
_platon_squeeze_void_content
1 0.319 -0.038 0.022 6116 1279 ' '
