#------------------------------------------------------------------------------
#$Date: 2016-03-26 02:16:34 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180131 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/29/7102956.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_7102956
loop_
_publ_author_name
'Wang, Chih-Chieh'
'Lin, Wei-Zeng'
'Huang, Wei-Ting'
'Ko, Mei-Ju'
'Lee, Gene-Hsiang'
'Ho, Mei-Lin'
'Lin, Chun-Wei'
'Shih, Chun-Wei'
'Chou, Pi-Tai'
_publ_section_title
;
 New supramolecular isomers with 2D 4(4) square-grid and 3D 6(5).8
 frameworks in a one-pot synthesis; reversible solvent uptake and
 intriguing luminescence properties.
;
_journal_issue                   11
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              1299
_journal_page_last               1301
_journal_paper_doi               10.1039/b716953a
_journal_year                    2008
_chemical_formula_sum            'C32 H40 N10 Ni O4 S2'
_chemical_formula_weight         751.57
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 92.6734(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.5500(4)
_cell_length_b                   18.8168(3)
_cell_length_c                   8.7610(2)
_cell_measurement_reflns_used    all
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      1.00
_cell_volume                     3713.41(12)
_computing_cell_refinement       DENZO-SMN
_computing_data_collection       'NONIUS COLLECT'
_computing_data_reduction        DENZO-SMN
_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      150(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'NONIUS KappaCCD'
_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  0.0381
_diffrn_reflns_av_sigmaI/netI    0.0426
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            20076
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.41
_exptl_absorpt_coefficient_mu    0.684
_exptl_absorpt_correction_T_max  0.736
_exptl_absorpt_correction_T_min  0.614
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.344
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1576
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.25
_refine_diff_density_max         1.433
_refine_diff_density_min         -0.929
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     449
_refine_ls_number_reflns         8492
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0979
_refine_ls_R_factor_gt           0.0690
_refine_ls_shift/su_max          0.021
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0879P)²+14.6214P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2063
_refine_ls_wR_factor_ref         0.2275
_reflns_number_gt                5908
_reflns_number_total             8492
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b716953a.txt
_cod_data_source_block           ic11717
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not_measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7102956
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.25021(2) 0.45665(3) 0.00789(5) 0.02004(16) Uani 1 1 d . . .
S1 S 0.13970(8) 0.42054(10) -0.46499(18) 0.0647(5) Uani 1 1 d . . .
S2 S 0.36029(6) 0.41677(7) 0.48506(14) 0.0418(3) Uani 1 1 d . . .
N1 N 0.19198(15) 0.53690(17) 0.0778(4) 0.0232(7) Uani 1 1 d . . .
N2 N 0.04669(17) 0.6923(2) 0.3415(5) 0.0354(9) Uani 1 1 d . . .
N3 N 0.00593(17) 0.7449(2) 0.3723(5) 0.0343(9) Uani 1 1 d . . .
N4 N -0.18468(15) 0.87979(18) 0.4340(4) 0.0248(7) Uani 1 1 d . . .
N5 N 0.31024(14) 0.53700(17) -0.0539(4) 0.0212(7) Uani 1 1 d . . .
N6 N 0.46128(17) 0.6881(2) -0.3068(4) 0.0334(9) Uani 1 1 d . . .
N7 N 0.49960(17) 0.7426(2) -0.3393(4) 0.0320(8) Uani 1 1 d . . .
N8 N 0.68605(14) 0.87935(18) -0.4412(4) 0.0240(7) Uani 1 1 d . . .
N9 N 0.21232(15) 0.45529(19) -0.2099(4) 0.0269(7) Uani 1 1 d . . .
N10 N 0.28837(16) 0.44886(19) 0.2247(4) 0.0268(8) Uani 1 1 d . . .
C1 C 0.1718(2) 0.5871(2) -0.0193(5) 0.0302(9) Uani 1 1 d . . .
H1A H 0.1852 0.5870 -0.1205 0.036 Uiso 1 1 calc R . .
C2 C 0.1323(2) 0.6390(2) 0.0213(5) 0.0345(10) Uani 1 1 d . . .
H2A H 0.1194 0.6742 -0.0506 0.041 Uiso 1 1 calc R . .
C3 C 0.11166(18) 0.6394(2) 0.1674(5) 0.0252(8) Uani 1 1 d . . .
C4 C 0.13268(19) 0.5877(2) 0.2695(5) 0.0292(9) Uani 1 1 d . . .
H4A H 0.1199 0.5867 0.3712 0.035 Uiso 1 1 calc R . .
C5 C 0.17259(19) 0.5377(2) 0.2206(5) 0.0281(9) Uani 1 1 d . . .
H5A H 0.1869 0.5025 0.2908 0.034 Uiso 1 1 calc R . .
C6 C 0.06799(19) 0.6933(2) 0.2107(5) 0.0306(9) Uani 1 1 d . . .
H6A H 0.0557 0.7290 0.1395 0.037 Uiso 1 1 calc R . .
C7 C -0.0485(2) 0.7311(2) 0.3383(5) 0.0324(10) Uani 1 1 d . . .
H7A H -0.0593 0.6871 0.2920 0.039 Uiso 1 1 calc R . .
C8 C -0.12819(18) 0.8903(2) 0.4855(5) 0.0254(8) Uani 1 1 d . . .
H8A H -0.1194 0.9316 0.5449 0.030 Uiso 1 1 calc R . .
C9 C -0.08247(18) 0.8444(2) 0.4564(5) 0.0273(9) Uani 1 1 d . . .
H9A H -0.0432 0.8544 0.4943 0.033 Uiso 1 1 calc R . .
C10 C -0.09447(19) 0.7834(2) 0.3709(5) 0.0300(9) Uani 1 1 d . . .
C11 C -0.1528(2) 0.7725(3) 0.3168(7) 0.0460(13) Uani 1 1 d . . .
H11A H -0.1631 0.7314 0.2584 0.055 Uiso 1 1 calc R . .
C12 C -0.1957(2) 0.8225(3) 0.3494(6) 0.0418(12) Uani 1 1 d . . .
H12A H -0.2350 0.8153 0.3089 0.050 Uiso 1 1 calc R . .
C13 C 0.33017(18) 0.5865(2) 0.0443(5) 0.0245(8) Uani 1 1 d . . .
H13A H 0.3158 0.5865 0.1446 0.029 Uiso 1 1 calc R . .
C14 C 0.37100(19) 0.6380(2) 0.0065(5) 0.0265(9) Uani 1 1 d . . .
H14A H 0.3842 0.6724 0.0797 0.032 Uiso 1 1 calc R . .
C15 C 0.39228(17) 0.6386(2) -0.1396(4) 0.0218(8) Uani 1 1 d . . .
C16 C 0.37075(18) 0.5872(2) -0.2432(5) 0.0253(8) Uani 1 1 d . . .
H16A H 0.3839 0.5863 -0.3447 0.030 Uiso 1 1 calc R . .
C17 C 0.33038(18) 0.5379(2) -0.1968(5) 0.0255(8) Uani 1 1 d . . .
H17A H 0.3161 0.5031 -0.2679 0.031 Uiso 1 1 calc R . .
C18 C 0.43543(18) 0.6931(2) -0.1819(5) 0.0262(9) Uani 1 1 d . . .
H18A H 0.4439 0.7320 -0.1155 0.031 Uiso 1 1 calc R . .
C19 C 0.55451(19) 0.7287(2) -0.3238(5) 0.0308(9) Uani 1 1 d . . .
H19A H 0.5670 0.6834 -0.2862 0.037 Uiso 1 1 calc R . .
C20 C 0.6996(2) 0.8225(3) -0.3570(6) 0.0401(12) Uani 1 1 d . . .
H20A H 0.7398 0.8160 -0.3224 0.048 Uiso 1 1 calc R . .
C21 C 0.6583(2) 0.7720(3) -0.3169(7) 0.0427(13) Uani 1 1 d . . .
H21A H 0.6703 0.7314 -0.2587 0.051 Uiso 1 1 calc R . .
C22 C 0.59914(18) 0.7816(2) -0.3632(5) 0.0274(9) Uani 1 1 d . . .
C23 C 0.58484(18) 0.8422(2) -0.4485(5) 0.0271(9) Uani 1 1 d . . .
H23A H 0.5448 0.8515 -0.4804 0.033 Uiso 1 1 calc R . .
C24 C 0.62883(17) 0.8884(2) -0.4860(5) 0.0258(9) Uani 1 1 d . . .
H24A H 0.6183 0.9288 -0.5467 0.031 Uiso 1 1 calc R . .
C25 C 0.1835(2) 0.4407(2) -0.3173(5) 0.0307(10) Uani 1 1 d . . .
C26 C 0.31761(19) 0.4352(2) 0.3339(5) 0.0260(9) Uani 1 1 d . . .
O1 O 0.3377(2) 0.6892(2) 0.3792(4) 0.0534(10) Uani 1 1 d D . .
H1 H 0.323(3) 0.699(4) 0.471(4) 0.080 Uiso 1 1 d D . .
H1' H 0.364(2) 0.653(3) 0.386(8) 0.080 Uiso 1 1 d D . .
O2 O 0.41139(16) 0.5715(2) 0.3726(4) 0.0450(9) Uani 1 1 d . . .
H2 H 0.4035 0.5322 0.4120 0.068 Uiso 1 1 calc R . .
C27 C 0.4733(2) 0.5751(3) 0.3471(7) 0.0486(13) Uani 1 1 d . . .
H27A H 0.4961 0.5674 0.4450 0.058 Uiso 1 1 calc R . .
H27B H 0.4831 0.6232 0.3096 0.058 Uiso 1 1 calc R . .
C28 C 0.4917(3) 0.5204(3) 0.2323(7) 0.0569(16) Uani 1 1 d . . .
H28A H 0.5343 0.5253 0.2162 0.085 Uiso 1 1 calc R . .
H28B H 0.4692 0.5278 0.1352 0.085 Uiso 1 1 calc R . .
H28C H 0.4837 0.4727 0.2709 0.085 Uiso 1 1 calc R . .
O3 O 0.28597(18) 0.7622(2) 0.1417(4) 0.0533(10) Uani 1 1 d . . .
H3 H 0.3040 0.7354 0.2049 0.080 Uiso 1 1 calc R . .
C29 C 0.2353(3) 0.7896(4) 0.2065(6) 0.0523(14) Uani 1 1 d . . .
H29A H 0.2469 0.8179 0.2984 0.063 Uiso 1 1 calc R . .
H29B H 0.2095 0.7502 0.2380 0.063 Uiso 1 1 calc R . .
C30 C 0.2022(3) 0.8357(4) 0.0916(8) 0.075(2) Uani 1 1 d . . .
H30A H 0.1659 0.8536 0.1356 0.112 Uiso 1 1 calc R . .
H30B H 0.1917 0.8077 -0.0001 0.112 Uiso 1 1 calc R . .
H30C H 0.2273 0.8758 0.0642 0.112 Uiso 1 1 calc R . .
O4 O 0.0298(6) 1.0329(6) 0.2948(13) 0.184(4) Uiso 1 1 d . . .
H4 H 0.0400 1.0585 0.2220 0.276 Uiso 1 1 calc R . .
C31 C -0.0041(4) 0.9836(4) 0.2439(14) 0.108(3) Uani 1 1 d D . .
H31A H -0.0308 1.0037 0.1620 0.129 Uiso 1 1 calc R . .
H31B H -0.0292 0.9680 0.3274 0.129 Uiso 1 1 calc R . .
C32 C 0.0252(4) 0.9211(5) 0.1831(10) 0.098(3) Uani 1 1 d D . .
H32A H 0.0648 0.9343 0.1515 0.146 Uiso 1 1 calc R . .
H32B H 0.0017 0.9028 0.0949 0.146 Uiso 1 1 calc R . .
H32C H 0.0287 0.8844 0.2623 0.146 Uiso 1 1 calc R . .
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'
S S 0.1246 0.1234 '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
_geom_angle_publ_flag
N10 Ni1 N9 175.19(15) . . ?
N10 Ni1 N1 91.27(14) . . ?
N9 Ni1 N1 92.36(14) . . ?
N10 Ni1 N5 92.41(13) . . ?
N9 Ni1 N5 90.85(13) . . ?
N1 Ni1 N5 88.69(13) . . ?
N10 Ni1 N8 86.93(14) . 2_644 ?
N9 Ni1 N8 89.62(14) . 2_644 ?
N1 Ni1 N8 176.41(13) . 2_644 ?
N5 Ni1 N8 88.29(12) . 2_644 ?
N10 Ni1 N4 89.77(14) . 2_545 ?
N9 Ni1 N4 87.18(14) . 2_545 ?
N1 Ni1 N4 88.20(13) . 2_545 ?
N5 Ni1 N4 176.24(13) . 2_545 ?
N8 Ni1 N4 94.89(13) 2_644 2_545 ?
C1 N1 C5 118.0(4) . . ?
C1 N1 Ni1 121.2(3) . . ?
C5 N1 Ni1 120.8(3) . . ?
C6 N2 N3 116.7(4) . . ?
C7 N3 N2 116.8(4) . . ?
C12 N4 C8 117.2(4) . . ?
C12 N4 Ni1 124.6(3) . 2 ?
C8 N4 Ni1 118.2(3) . 2 ?
C13 N5 C17 118.2(3) . . ?
C13 N5 Ni1 122.3(3) . . ?
C17 N5 Ni1 119.5(3) . . ?
C18 N6 N7 116.2(4) . . ?
C19 N7 N6 116.2(4) . . ?
C20 N8 C24 117.3(4) . . ?
C20 N8 Ni1 123.9(3) . 2_654 ?
C24 N8 Ni1 118.8(3) . 2_654 ?
C25 N9 Ni1 163.0(3) . . ?
C26 N10 Ni1 166.4(3) . . ?
N1 C1 C2 122.7(4) . . ?
C1 C2 C3 119.5(4) . . ?
C2 C3 C4 118.2(4) . . ?
C2 C3 C6 120.0(4) . . ?
C4 C3 C6 121.8(4) . . ?
C5 C4 C3 119.0(4) . . ?
N1 C5 C4 122.7(4) . . ?
N2 C6 C3 120.7(4) . . ?
N3 C7 C10 120.0(4) . . ?
N4 C8 C9 123.4(4) . . ?
C8 C9 C10 119.3(4) . . ?
C9 C10 C11 117.5(4) . . ?
C9 C10 C7 122.5(4) . . ?
C11 C10 C7 119.9(4) . . ?
C12 C11 C10 119.0(4) . . ?
N4 C12 C11 123.5(4) . . ?
N5 C13 C14 122.8(4) . . ?
C15 C14 C13 119.2(4) . . ?
C14 C15 C16 118.0(4) . . ?
C14 C15 C18 119.9(4) . . ?
C16 C15 C18 122.1(4) . . ?
C17 C16 C15 119.3(4) . . ?
N5 C17 C16 122.6(4) . . ?
N6 C18 C15 120.2(4) . . ?
N7 C19 C22 120.7(4) . . ?
N8 C20 C21 123.5(4) . . ?
C20 C21 C22 119.0(4) . . ?
C21 C22 C23 117.3(4) . . ?
C21 C22 C19 120.2(4) . . ?
C23 C22 C19 122.5(4) . . ?
C24 C23 C22 119.7(4) . . ?
N8 C24 C23 123.1(4) . . ?
N9 C25 S1 177.2(4) . . ?
N10 C26 S2 178.4(4) . . ?
O2 C27 C28 111.9(5) . . ?
O3 C29 C30 109.3(5) . . ?
O4 C31 C32 116.1(10) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 N10 2.053(4) . ?
Ni1 N9 2.054(4) . ?
Ni1 N1 2.111(3) . ?
Ni1 N5 2.116(3) . ?
Ni1 N8 2.145(3) 2_644 ?
Ni1 N4 2.146(3) 2_545 ?
S1 C25 1.636(5) . ?
S2 C26 1.637(5) . ?
N1 C1 1.337(5) . ?
N1 C5 1.344(5) . ?
N2 C6 1.264(6) . ?
N2 N3 1.385(5) . ?
N3 C7 1.277(6) . ?
N4 C12 1.325(6) . ?
N4 C8 1.346(5) . ?
N4 Ni1 2.146(3) 2 ?
N5 C13 1.331(5) . ?
N5 C17 1.352(5) . ?
N6 C18 1.267(6) . ?
N6 N7 1.380(5) . ?
N7 C19 1.267(6) . ?
N8 C20 1.327(6) . ?
N8 C24 1.342(5) . ?
N8 Ni1 2.145(3) 2_654 ?
N9 C25 1.151(6) . ?
N10 C26 1.165(6) . ?
C1 C2 1.379(6) . ?
C2 C3 1.383(6) . ?
C3 C4 1.390(6) . ?
C3 C6 1.475(6) . ?
C4 C5 1.384(6) . ?
C7 C10 1.466(6) . ?
C8 C9 1.378(5) . ?
C9 C10 1.390(6) . ?
C10 C11 1.393(6) . ?
C11 C12 1.389(6) . ?
C13 C14 1.388(6) . ?
C14 C15 1.387(6) . ?
C15 C16 1.398(6) . ?
C15 C18 1.473(5) . ?
C16 C17 1.374(5) . ?
C19 C22 1.469(6) . ?
C20 C21 1.387(6) . ?
C21 C22 1.388(6) . ?
C22 C23 1.393(6) . ?
C23 C24 1.370(5) . ?
O2 C27 1.427(6) . ?
C27 C28 1.510(8) . ?
O3 C29 1.398(6) . ?
C29 C30 1.502(8) . ?
O4 C31 1.269(12) . ?
C31 C32 1.461(8) . ?
