#------------------------------------------------------------------------------
#$Date: 2019-11-22 23:29:35 +0200 (Fri, 22 Nov 2019) $
#$Revision: 231565 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/00/33/4003391.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_4003391
loop_
_publ_author_name
'Shao, Zhichao'
'Huang, Chao'
'Dang, Jian'
'Wu, Qiong'
'Liu, Yeye'
'Ding, Jie'
'Hou, Hongwei'
_publ_section_title
;
 Modulation of Magnetic Behavior and Hg2+ Removal by Solvent-Assisted
 Linker Exchange Based on a Water-Stable 3D MOF
;
_journal_issue                   21
_journal_name_full               'Chemistry of Materials'
_journal_page_first              7979
_journal_paper_doi               10.1021/acs.chemmater.8b03621
_journal_volume                  30
_journal_year                    2018
_chemical_formula_moiety         'C19 H29 N4 Ni1.50 O14'
_chemical_formula_sum            'C19 H29 N4 Ni1.5 O14'
_chemical_formula_weight         625.53
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 129.4620(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   29.0062(14)
_cell_length_b                   10.0042(5)
_cell_length_c                   22.0701(11)
_cell_measurement_reflns_used    9903
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      27.54
_cell_measurement_theta_min      2.64
_cell_volume                     4944.5(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker D8 VENTURE PHOTON'
_diffrn_measurement_method       'φ and 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  0.0633
_diffrn_reflns_av_sigmaI/netI    0.0402
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            44736
_diffrn_reflns_theta_full        27.56
_diffrn_reflns_theta_max         27.56
_diffrn_reflns_theta_min         2.23
_exptl_absorpt_coefficient_mu    1.234
_exptl_absorpt_correction_T_max  0.9006
_exptl_absorpt_correction_T_min  0.8735
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS(Bruker 2000)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.681
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             2600
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         3.055
_refine_diff_density_min         -1.457
_refine_diff_density_rms         0.223
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     347
_refine_ls_number_reflns         5677
_refine_ls_number_restraints     95
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.1168
_refine_ls_R_factor_gt           0.0934
_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)+(0.1979P)²+64.7725P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2752
_refine_ls_wR_factor_ref         0.3032
_reflns_number_gt                4318
_reflns_number_total             5677
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm8b03621_si_005.cif
_cod_data_source_block           mo_180623f_0m_a
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/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      'C2/c  '
_cod_original_formula_sum        'C19 H29 N4 Ni1.50 O14'
_cod_database_code               4003391
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Ni01 Ni 0.5000 0.5000 0.5000 0.0187(3) Uani 1 2 d S
O1 O 0.4951(4) 0.8871(9) 0.4146(7) 0.091(3) Uani 1 1 d GU
H1A H 0.4989 0.8148 0.4375 0.137 Uiso 1 1 d G
H1B H 0.5182 0.8778 0.4037 0.137 Uiso 1 1 d G
Ni02 Ni 0.34803(3) 0.90358(7) 0.42362(4) 0.0214(3) Uani 1 1 d .
C2 C 0.3536(5) 0.7104(10) 0.5297(6) 0.0613(18) Uani 1 1 d U
H2 H 0.3318 0.6574 0.4849 0.074 Uiso 1 1 calc R
O003 O 0.33899(19) 0.7250(4) 0.3752(3) 0.0285(10) Uani 1 1 d .
O004 O 0.3344(2) 0.0278(4) 0.3371(3) 0.0282(10) Uani 1 1 d .
O005 O 0.45322(18) 0.3520(4) 0.5082(2) 0.0257(9) Uani 1 1 d .
O006 O 0.42942(18) 0.6326(4) 0.4501(3) 0.0258(9) Uani 1 1 d .
O007 O 0.3500(2) 0.1152(4) 0.4399(3) 0.0314(10) Uani 1 1 d .
O008 O 0.3793(2) 0.3966(6) 0.5103(3) 0.0413(13) Uani 1 1 d .
N9 N 0.4689(2) 0.5734(6) 0.8903(3) 0.0263(11) Uani 1 1 d .
N0A N 0.2463(2) 0.3983(5) 0.1388(3) 0.0244(11) Uani 1 1 d .
H0AA H 0.2543 0.3266 0.1222 0.029 Uiso 1 1 calc R
H0AB H 0.2562 0.4714 0.1256 0.029 Uiso 1 1 calc R
O00B O 0.4388(2) 0.9106(6) 0.4817(4) 0.0503(16) Uani 1 1 d .
H00A H 0.4478 0.9842 0.4702 0.075 Uiso 1 1 d R
H00B H 0.4492 0.8485 0.4645 0.075 Uiso 1 1 d R
N00C N 0.3663(3) 0.8295(6) 0.5241(4) 0.0374(12) Uani 1 1 d U
C00D C 0.2837(2) 0.3927(6) 0.2220(3) 0.0210(11) Uani 1 1 d .
C00E C 0.3455(3) 0.5017(5) 0.3484(3) 0.0197(11) Uani 1 1 d .
C00F C 0.3294(2) 0.2647(5) 0.3403(3) 0.0198(11) Uani 1 1 d .
C0G C 0.2944(2) 0.2724(6) 0.2594(3) 0.0218(11) Uani 1 1 d .
H0G H 0.2778 0.1947 0.2297 0.026 Uiso 1 1 calc R
C0H C 0.3085(3) 0.5091(5) 0.2667(3) 0.0214(12) Uani 1 1 d .
H0H H 0.3003 0.5915 0.2422 0.026 Uiso 1 1 calc R
C0I C 0.3563(2) 0.3800(6) 0.3866(3) 0.0204(11) Uani 1 1 d .
C00J C 0.3988(3) 0.3758(6) 0.4757(4) 0.0238(12) Uani 1 1 d .
C00K C 0.3391(3) 0.1296(6) 0.3756(4) 0.0252(13) Uani 1 1 d .
C00L C 0.3739(2) 0.6287(6) 0.3949(3) 0.0201(11) Uani 1 1 d .
C0M C 0.4564(3) 0.7042(7) 0.8729(4) 0.0291(13) Uani 1 1 d .
H0M H 0.4633 0.7610 0.9113 0.035 Uiso 1 1 calc R
C00N C 0.4338(3) 0.7587(7) 0.8015(4) 0.0338(15) Uani 1 1 d .
C00O C 0.4239(3) 0.6765(8) 0.7436(4) 0.0370(16) Uani 1 1 d .
C00P C 0.4024(4) 0.7301(9) 0.6667(5) 0.0455(16) Uani 1 1 d U
C00R C 0.4591(4) 0.4939(8) 0.8352(4) 0.047(2) Uani 1 1 d .
H00R H 0.4672 0.4032 0.8460 0.056 Uiso 1 1 calc R
C00S C 0.4371(5) 0.5410(9) 0.7616(4) 0.053(2) Uani 1 1 d .
H00S H 0.4312 0.4821 0.7246 0.064 Uiso 1 1 calc R
C00T C 0.4023(6) 0.9040(12) 0.5881(7) 0.080(4) Uani 1 1 d .
H00T H 0.4155 0.9866 0.5850 0.096 Uiso 1 1 calc R
C00V C 0.4203(6) 0.8576(14) 0.6599(6) 0.079(3) Uani 1 1 d .
H00V H 0.4446 0.9113 0.7042 0.094 Uiso 1 1 calc R
C00W C 0.3706(5) 0.6555(11) 0.5989(6) 0.0635(18) Uani 1 1 d U
H00W H 0.3603 0.5677 0.5994 0.076 Uiso 1 1 calc R
O20 O 0.4421(9) 0.254(3) 0.6565(14) 0.311(14) Uani 1 1 d GU
O22 O 0.318(3) 0.122(9) 0.090(3) 0.81(6) Uani 1 1 d GU
H22A H 0.3324 0.1741 0.0755 1.212 Uiso 1 1 d G
H22B H 0.2813 0.1416 0.0653 1.212 Uiso 1 1 d G
O21 O 0.2610(8) 0.3950(19) 0.4426(11) 0.194(7) Uani 1 1 d GU
H21A H 0.2381 0.4084 0.4536 0.291 Uiso 1 1 d G
H21B H 0.2911 0.4445 0.4745 0.291 Uiso 1 1 d G
N10 N 0.4150(17) 0.872(4) 0.791(2) 0.313(19) Uani 1 1 d U
H10A H 0.4164 0.9113 0.8265 0.375 Uiso 1 1 calc R
H10B H 0.4002 0.9121 0.7475 0.375 Uiso 1 1 calc R
O23 O 0.1893(11) 0.386(3) 0.2874(11) 0.261(11) Uani 1 1 d GU
O24 O 0.2639(11) 0.358(4) 0.5810(12) 0.368(19) Uani 1 1 d GU
H24A H 0.2786 0.3232 0.5614 0.552 Uiso 1 1 d G
H24B H 0.2261 0.3622 0.5460 0.552 Uiso 1 1 d G
O2 O 0.4257(10) 0.163(3) 0.7517(11) 0.299(14) Uani 1 1 d GU
H2A H 0.4061 0.2195 0.7144 0.449 Uiso 1 1 d G
H2B H 0.4052 0.1537 0.7667 0.449 Uiso 1 1 d G
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'
Ni Ni 0.3393 1.1124 '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
O006 Ni01 O006 180.0(3) 5_666 .
O006 Ni01 O005 91.32(17) 5_666 5_666
O006 Ni01 O005 88.68(17) . 5_666
O006 Ni01 O005 88.68(17) 5_666 .
O006 Ni01 O005 91.32(17) . .
O005 Ni01 O005 180.0(2) 5_666 .
O006 Ni01 N9 86.82(19) 5_666 6_565
O006 Ni01 N9 93.18(19) . 6_565
O005 Ni01 N9 88.6(2) 5_666 6_565
O005 Ni01 N9 91.4(2) . 6_565
O006 Ni01 N9 93.18(19) 5_666 2_656
O006 Ni01 N9 86.82(19) . 2_656
O005 Ni01 N9 91.4(2) 5_666 2_656
O005 Ni01 N9 88.6(2) . 2_656
N9 Ni01 N9 180.0(3) 6_565 2_656
H1A O1 H1B 104.5 . .
O003 Ni02 N00C 96.3(2) . .
O003 Ni02 O00B 92.5(2) . .
N00C Ni02 O00B 89.4(3) . .
O003 Ni02 O004 99.06(18) . 1_565
N00C Ni02 O004 164.6(2) . 1_565
O00B Ni02 O004 88.5(2) . 1_565
O003 Ni02 O007 161.35(19) . 1_565
N00C Ni02 O007 102.3(2) . 1_565
O00B Ni02 O007 88.5(2) . 1_565
O004 Ni02 O007 62.34(18) 1_565 1_565
O003 Ni02 N0A 87.38(19) . 4
N00C Ni02 N0A 91.9(2) . 4
O00B Ni02 N0A 178.7(2) . 4
O004 Ni02 N0A 90.24(19) 1_565 4
O007 Ni02 N0A 91.1(2) 1_565 4
O003 Ni02 C00K 130.6(2) . 1_565
N00C Ni02 C00K 133.2(2) . 1_565
O00B Ni02 C00K 88.8(2) . 1_565
O004 Ni02 C00K 31.5(2) 1_565 1_565
O007 Ni02 C00K 30.8(2) 1_565 1_565
N0A Ni02 C00K 90.2(2) 4 1_565
N00C C2 C00W 123.7(9) . .
N00C C2 H2 118.1 . .
C00W C2 H2 118.1 . .
C00L O003 Ni02 133.8(4) . .
C00K O004 Ni02 89.4(4) . 1_545
C00J O005 Ni01 117.3(4) . .
C00L O006 Ni01 135.9(4) . .
C00K O007 Ni02 87.9(4) . 1_545
C00R N9 C0M 117.4(6) . .
C00R N9 Ni01 122.1(5) . 2_656
C0M N9 Ni01 120.5(4) . 2_656
C00D N0A Ni02 116.6(4) . 4_545
C00D N0A H0AA 108.1 . .
Ni02 N0A H0AA 108.1 4_545 .
C00D N0A H0AB 108.1 . .
Ni02 N0A H0AB 108.1 4_545 .
H0AA N0A H0AB 107.3 . .
Ni02 O00B H00A 110.4 . .
Ni02 O00B H00B 111.1 . .
H00A O00B H00B 102.9 . .
C2 N00C C00T 120.1(8) . .
C2 N00C Ni02 123.2(6) . .
C00T N00C Ni02 115.6(7) . .
C0G C00D C0H 119.1(5) . .
C0G C00D N0A 120.3(5) . .
C0H C00D N0A 120.6(5) . .
C0H C00E C0I 121.3(5) . .
C0H C00E C00L 118.3(5) . .
C0I C00E C00L 120.5(5) . .
C0G C00F C0I 120.3(5) . .
C0G C00F C00K 117.5(5) . .
C0I C00F C00K 122.1(5) . .
C00D C0G C00F 121.5(5) . .
C00D C0G H0G 119.3 . .
C00F C0G H0G 119.3 . .
C00D C0H C00E 119.8(5) . .
C00D C0H H0H 120.1 . .
C00E C0H H0H 120.1 . .
C00E C0I C00F 118.0(5) . .
C00E C0I C00J 119.4(5) . .
C00F C0I C00J 122.5(5) . .
O008 C00J O005 125.4(6) . .
O008 C00J C0I 119.1(6) . .
O005 C00J C0I 115.5(5) . .
O007 C00K O004 120.3(5) . .
O007 C00K C00F 121.5(5) . .
O004 C00K C00F 118.1(5) . .
O007 C00K Ni02 61.3(3) . 1_545
O004 C00K Ni02 59.1(3) . 1_545
C00F C00K Ni02 175.7(4) . 1_545
O003 C00L O006 124.4(5) . .
O003 C00L C00E 116.1(5) . .
O006 C00L C00E 119.6(5) . .
N9 C0M C00N 123.8(6) . .
N9 C0M H0M 118.1 . .
C00N C0M H0M 118.1 . .
N10 C00N C0M 115(2) . .
N10 C00N C00O 125(2) . .
C0M C00N C00O 119.3(7) . .
C00N C00O C00S 116.9(6) . .
C00N C00O C00P 121.9(7) . .
C00S C00O C00P 121.1(7) . .
C00W C00P C00V 114.1(8) . .
C00W C00P C00O 123.4(8) . .
C00V C00P C00O 121.9(8) . .
N9 C00R C00S 122.6(7) . .
N9 C00R H00R 118.7 . .
C00S C00R H00R 118.7 . .
C00O C00S C00R 120.0(7) . .
C00O C00S H00S 120.0 . .
C00R C00S H00S 120.0 . .
N00C C00T C00V 119.6(10) . .
N00C C00T H00T 120.2 . .
C00V C00T H00T 120.2 . .
C00T C00V C00P 121.4(11) . .
C00T C00V H00V 119.3 . .
C00P C00V H00V 119.3 . .
C00P C00W C2 120.5(9) . .
C00P C00W H00W 119.8 . .
C2 C00W H00W 119.8 . .
H22A O22 H22B 109.5 . .
H21A O21 H21B 104.5 . .
C00N N10 H10A 120.0 . .
C00N N10 H10B 120.0 . .
H10A N10 H10B 120.0 . .
H24A O24 H24B 109.5 . .
H2A O2 H2B 104.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni01 O006 2.073(4) 5_666
Ni01 O006 2.073(4) .
Ni01 O005 2.092(4) 5_666
Ni01 O005 2.092(4) .
Ni01 N9 2.106(5) 6_565
Ni01 N9 2.106(5) 2_656
O1 H1A 0.8500 .
O1 H1B 0.8499 .
Ni02 O003 2.012(4) .
Ni02 N00C 2.062(6) .
Ni02 O00B 2.071(5) .
Ni02 O004 2.094(4) 1_565
Ni02 O007 2.142(5) 1_565
Ni02 N0A 2.143(5) 4
Ni02 C00K 2.441(6) 1_565
C2 N00C 1.277(12) .
C2 C00W 1.384(14) .
C2 H2 0.9300 .
O003 C00L 1.257(7) .
O004 C00K 1.277(8) .
O004 Ni02 2.094(4) 1_545
O005 C00J 1.275(8) .
O006 C00L 1.260(7) .
O007 C00K 1.251(8) .
O007 Ni02 2.142(5) 1_545
O008 C00J 1.224(8) .
N9 C00R 1.324(10) .
N9 C0M 1.347(9) .
N9 Ni01 2.106(5) 2_656
N0A C00D 1.420(8) .
N0A Ni02 2.143(5) 4_545
N0A H0AA 0.9000 .
N0A H0AB 0.9000 .
O00B H00A 0.8725 .
O00B H00B 0.8738 .
N00C C00T 1.328(14) .
C00D C0G 1.379(8) .
C00D C0H 1.396(8) .
C00E C0H 1.395(8) .
C00E C0I 1.398(8) .
C00E C00L 1.508(8) .
C00F C0G 1.386(8) .
C00F C0I 1.403(8) .
C00F C00K 1.494(8) .
C0G H0G 0.9300 .
C0H H0H 0.9300 .
C0I C00J 1.519(8) .
C00K Ni02 2.441(6) 1_545
C0M C00N 1.378(9) .
C0M H0M 0.9300 .
C00N N10 1.21(4) .
C00N C00O 1.389(10) .
C00O C00S 1.396(12) .
C00O C00P 1.486(10) .
C00P C00W 1.376(13) .
C00P C00V 1.421(16) .
C00R C00S 1.397(10) .
C00R H00R 0.9300 .
C00S H00S 0.9300 .
C00T C00V 1.396(17) .
C00T H00T 0.9300 .
C00V H00V 0.9300 .
C00W H00W 0.9300 .
O22 H22A 0.8500 .
O22 H22B 0.8500 .
O21 H21A 0.8499 .
O21 H21B 0.8501 .
N10 H10A 0.8600 .
N10 H10B 0.8600 .
O24 H24A 0.8499 .
O24 H24B 0.8500 .
O2 H2A 0.8500 .
O2 H2B 0.8500 .
