#------------------------------------------------------------------------------
#$Date: 2019-11-17 08:56:39 +0100 (dom 17 de nov de 2019) $
#$Revision: 229221 $
#$URL: svn://www.crystallography.net/cod/cif/7/04/63/7046335.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_7046335
loop_
_publ_author_name
'Cui, Zheng'
'Zhou, Lei'
'Qin, Bowen'
'Zhou, Baolei'
'Zhang, Xiaoying'
'Li, Wenliang'
'Zhang, Jingping'
_publ_section_title
;
 Selective chiral symmetry breaking and luminescence sensing of a Zn(ii)
 metal-organic framework.
;
_journal_issue                   24
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7934
_journal_page_last               7940
_journal_paper_doi               10.1039/c8dt00939b
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety
'[(CH3)2NH2]10[Zn3(Zn3O)2(C27H12N6O12)4] 20(CH3)2NCHO 35H2O'
_chemical_formula_sum            'C108 H48 N24 O50 Zn9'
_chemical_formula_weight         3070.21
_space_group_crystal_system      cubic
_space_group_IT_number           210
_space_group_name_Hall           'F 4d 2 3'
_space_group_name_H-M_alt        'F 41 3 2'
_symmetry_space_group_name_Hall  'F 4d 2 3'
_symmetry_space_group_name_H-M   'F 41 3 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-05-04 deposited with the CCDC.
2018-05-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   45.1207(6)
_cell_length_b                   45.1207(6)
_cell_length_c                   45.1207(6)
_cell_measurement_reflns_used    9900
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      23.0135
_cell_measurement_theta_min      2.6705
_cell_volume                     91860(2)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT (Bruker, 1999)'
_computing_molecular_graphics    'Diamond (Brandenburg and Putz, 2008)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEX CCD area-detector'
_diffrn_measurement_method       'ω scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0451
_diffrn_reflns_av_unetI/netI     0.0555
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       53
_diffrn_reflns_limit_h_min       -53
_diffrn_reflns_limit_k_max       53
_diffrn_reflns_limit_k_min       -53
_diffrn_reflns_limit_l_max       53
_diffrn_reflns_limit_l_min       -53
_diffrn_reflns_number            40964
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.021
_diffrn_reflns_theta_max         25.021
_diffrn_reflns_theta_min         2.211
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.977
_exptl_absorpt_correction_T_max  0.768
_exptl_absorpt_correction_T_min  0.753
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    0.888
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Octahedral
_exptl_crystal_F_000             24544.0
_exptl_crystal_preparation       Luminescent
_exptl_crystal_recrystallization_method Solvothermal
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.27
_refine_diff_density_max         0.461
_refine_diff_density_min         -0.662
_refine_diff_density_rms         0.069
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.17(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.972
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     265
_refine_ls_number_reflns         6745
_refine_ls_number_restraints     334
_refine_ls_restrained_S_all      0.964
_refine_ls_R_factor_all          0.1323
_refine_ls_R_factor_gt           0.0754
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2305
_refine_ls_wR_factor_ref         0.2974
_reflns_Friedel_coverage         0.736
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                3302
_reflns_number_total             6782
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8dt00939b2.cif
_cod_data_source_block           1M
_cod_depositor_comments
'Adding full bibliography for 7046334--7046335.cif.'
_cod_original_cell_volume        91860(4)
_cod_database_code               7046335
_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.
;
_shelx_estimated_absorpt_t_min   0.753
_shelx_estimated_absorpt_t_max   0.768
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y+1/2, z+1/2'
'-x+1/2, y+1/2, -z'
'x+1/2, -y, -z+1/2'
'z, x, y'
'z+1/2, -x, -y+1/2'
'-z, -x+1/2, y+1/2'
'-z+1/2, x+1/2, -y'
'y, z, x'
'-y+1/2, z+1/2, -x'
'y+1/2, -z, -x+1/2'
'-y, -z+1/2, x+1/2'
'y+3/4, x+1/4, -z+3/4'
'-y+1/4, -x+1/4, -z+1/4'
'y+1/4, -x+3/4, z+3/4'
'-y+3/4, x+3/4, z+1/4'
'x+3/4, z+1/4, -y+3/4'
'-x+3/4, z+3/4, y+1/4'
'-x+1/4, -z+1/4, -y+1/4'
'x+1/4, -z+3/4, y+3/4'
'z+3/4, y+1/4, -x+3/4'
'z+1/4, -y+3/4, x+3/4'
'-z+3/4, y+3/4, x+1/4'
'-z+1/4, -y+1/4, -x+1/4'
'x, y+1/2, z+1/2'
'-x, -y+1, z+1'
'-x+1/2, y+1, -z+1/2'
'x+1/2, -y+1/2, -z+1'
'z, x+1/2, y+1/2'
'z+1/2, -x+1/2, -y+1'
'-z, -x+1, y+1'
'-z+1/2, x+1, -y+1/2'
'y, z+1/2, x+1/2'
'-y+1/2, z+1, -x+1/2'
'y+1/2, -z+1/2, -x+1'
'-y, -z+1, x+1'
'y+3/4, x+3/4, -z+5/4'
'-y+1/4, -x+3/4, -z+3/4'
'y+1/4, -x+5/4, z+5/4'
'-y+3/4, x+5/4, z+3/4'
'x+3/4, z+3/4, -y+5/4'
'-x+3/4, z+5/4, y+3/4'
'-x+1/4, -z+3/4, -y+3/4'
'x+1/4, -z+5/4, y+5/4'
'z+3/4, y+3/4, -x+5/4'
'z+1/4, -y+5/4, x+5/4'
'-z+3/4, y+5/4, x+3/4'
'-z+1/4, -y+3/4, -x+3/4'
'x+1/2, y, z+1/2'
'-x+1/2, -y+1/2, z+1'
'-x+1, y+1/2, -z+1/2'
'x+1, -y, -z+1'
'z+1/2, x, y+1/2'
'z+1, -x, -y+1'
'-z+1/2, -x+1/2, y+1'
'-z+1, x+1/2, -y+1/2'
'y+1/2, z, x+1/2'
'-y+1, z+1/2, -x+1/2'
'y+1, -z, -x+1'
'-y+1/2, -z+1/2, x+1'
'y+5/4, x+1/4, -z+5/4'
'-y+3/4, -x+1/4, -z+3/4'
'y+3/4, -x+3/4, z+5/4'
'-y+5/4, x+3/4, z+3/4'
'x+5/4, z+1/4, -y+5/4'
'-x+5/4, z+3/4, y+3/4'
'-x+3/4, -z+1/4, -y+3/4'
'x+3/4, -z+3/4, y+5/4'
'z+5/4, y+1/4, -x+5/4'
'z+3/4, -y+3/4, x+5/4'
'-z+5/4, y+3/4, x+3/4'
'-z+3/4, -y+1/4, -x+3/4'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1, z+1/2'
'-x+1, y+1, -z'
'x+1, -y+1/2, -z+1/2'
'z+1/2, x+1/2, y'
'z+1, -x+1/2, -y+1/2'
'-z+1/2, -x+1, y+1/2'
'-z+1, x+1, -y'
'y+1/2, z+1/2, x'
'-y+1, z+1, -x'
'y+1, -z+1/2, -x+1/2'
'-y+1/2, -z+1, x+1/2'
'y+5/4, x+3/4, -z+3/4'
'-y+3/4, -x+3/4, -z+1/4'
'y+3/4, -x+5/4, z+3/4'
'-y+5/4, x+5/4, z+1/4'
'x+5/4, z+3/4, -y+3/4'
'-x+5/4, z+5/4, y+1/4'
'-x+3/4, -z+3/4, -y+1/4'
'x+3/4, -z+5/4, y+3/4'
'z+5/4, y+3/4, -x+3/4'
'z+3/4, -y+5/4, x+3/4'
'-z+5/4, y+5/4, x+1/4'
'-z+3/4, -y+3/4, -x+1/4'
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
Zn1 Zn 1.0000 0.0000 0.23274(3) 0.1425(8) Uani 1 2 d S TU P
Zn2 Zn 0.83898(4) 0.10282(4) 0.12620(4) 0.1551(8) Uani 1 1 d . U .
C1 C 0.9067(3) -0.0580(3) 0.0939(2) 0.124(3) Uani 1 1 d D U .
C2 C 0.90196(16) -0.01411(15) 0.12754(15) 0.133(3) Uani 1 1 d DG U .
C3 C 0.89001(14) 0.01428(17) 0.12733(14) 0.120(3) Uani 1 1 d G U .
H3 H 0.8759 0.0196 0.1127 0.144 Uiso 1 1 calc R U .
C4 C 0.89876(16) 0.03483(13) 0.14854(16) 0.127(3) Uani 1 1 d DG U .
C5 C 0.91945(17) 0.02700(16) 0.16997(14) 0.135(3) Uani 1 1 d G U .
H5 H 0.9254 0.0410 0.1845 0.162 Uiso 1 1 calc R U .
C6 C 0.93140(15) -0.00140(18) 0.17019(14) 0.137(3) Uani 1 1 d DG U .
C7 C 0.92266(17) -0.02195(13) 0.14897(17) 0.128(3) Uani 1 1 d G U .
H7 H 0.9308 -0.0414 0.1491 0.153 Uiso 1 1 calc R U .
C8 C 0.8861(3) 0.0643(3) 0.1477(3) 0.139(3) Uani 1 1 d D U .
C9 C 0.9540(3) -0.0111(3) 0.1918(2) 0.134(3) Uani 1 1 d D U .
C10 C 0.6787(3) 0.1452(2) 0.1812(3) 0.130(3) Uani 1 1 d D U .
C11 C 0.71319(15) 0.10365(15) 0.19069(18) 0.134(4) Uani 1 1 d DG U .
C12 C 0.71271(16) 0.07674(17) 0.20567(18) 0.160(5) Uani 1 1 d G U .
H12 H 0.6966 0.0720 0.2183 0.191 Uiso 1 1 calc R U .
C13 C 0.73586(19) 0.05672(13) 0.20211(18) 0.155(5) Uani 1 1 d DG U .
C14 C 0.75948(16) 0.06362(14) 0.18358(18) 0.144(4) Uani 1 1 d G U .
H14 H 0.7753 0.0499 0.1812 0.173 Uiso 1 1 calc R U .
C15 C 0.75996(14) 0.09054(15) 0.16860(16) 0.128(3) Uani 1 1 d DG U .
C16 C 0.73681(16) 0.11055(12) 0.17216(16) 0.128(3) Uani 1 1 d G U .
H16 H 0.7371 0.1289 0.1619 0.153 Uiso 1 1 calc R U .
C17 C 0.7367(4) 0.0287(4) 0.2194(4) 0.209(8) Uani 1 1 d D U .
C18 C 0.7848(3) 0.0994(3) 0.1500(3) 0.137(3) Uani 1 1 d D U .
N1 N 0.9311(2) -0.0685(2) 0.10645(16) 0.123(2) Uani 1 1 d D U .
N2 N 0.8939(2) -0.03352(18) 0.1046(2) 0.133(3) Uani 1 1 d D U .
H2 H 0.8772 -0.0287 0.0957 0.159 Uiso 1 1 calc R U .
N3 N 0.65603(19) 0.1584(2) 0.1949(2) 0.131(3) Uani 1 1 d D U .
N4 N 0.6909(2) 0.1212(2) 0.1952(2) 0.155(4) Uani 1 1 d D U .
H4 H 0.6810 0.1164 0.2113 0.186 Uiso 1 1 calc R U .
O1 O 0.8680(2) 0.06901(18) 0.1273(2) 0.155(3) Uani 1 1 d D U .
O2 O 0.89616(19) 0.08384(18) 0.16694(19) 0.145(3) Uani 1 1 d D U .
O3 O 0.9658(2) 0.0108(2) 0.20786(16) 0.160(3) Uani 1 1 d D U .
O4 O 0.9625(2) -0.0356(2) 0.19372(17) 0.159(3) Uani 1 1 d D U .
O5 O 0.7138(3) 0.0239(3) 0.2363(3) 0.207(5) Uani 1 1 d D U .
O6 O 0.7534(3) 0.01026(19) 0.2147(3) 0.230(6) Uani 1 1 d D U .
O7 O 0.80816(18) 0.08271(17) 0.15160(19) 0.143(3) Uani 1 1 d D U .
O8 O 0.78540(18) 0.1231(2) 0.1347(2) 0.159(3) Uani 1 1 d D U .
O9 O 0.86121(13) 0.13879(13) 0.13879(13) 0.145(4) Uani 1 3 d S TU 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'
Zn Zn 0.2839 1.4301 '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 Zn1 O3 110.5(5) . 26_744
O3 Zn1 O6 102.3(5) . 44_544
O3 Zn1 O6 119.1(4) 26_744 44_544
O3 Zn1 O6 119.1(4) . 18_645
O3 Zn1 O6 102.3(5) 26_744 18_645
O6 Zn1 O6 104.4(7) 44_544 18_645
O3 Zn1 C17 98.2(6) . 44_544
O3 Zn1 C17 141.1(5) 26_744 44_544
O6 Zn1 C17 25.6(5) 44_544 44_544
O6 Zn1 C17 84.9(6) 18_645 44_544
O3 Zn1 C17 141.2(5) . 18_645
O3 Zn1 C17 98.2(6) 26_744 18_645
O6 Zn1 C17 84.9(6) 44_544 18_645
O6 Zn1 C17 25.6(5) 18_645 18_645
C17 Zn1 C17 72.1(11) 44_544 18_645
O2 Zn2 O9 109.5(3) 31_654 .
O2 Zn2 O1 97.5(4) 31_654 .
O9 Zn2 O1 106.5(4) . .
O2 Zn2 O7 118.5(4) 31_654 .
O9 Zn2 O7 123.5(3) . .
O1 Zn2 O7 95.4(4) . .
N1 C1 N2 119.9(11) . .
N1 C1 N1 125.9(9) . 80_535
N2 C1 N1 114.0(11) . 80_535
C3 C2 C7 120.0 . .
C3 C2 N2 118.0(6) . .
C7 C2 N2 121.9(6) . .
C4 C3 C2 120.0 . .
C5 C4 C3 120.0 . .
C5 C4 C8 121.0(8) . .
C3 C4 C8 118.9(8) . .
C6 C5 C4 120.0 . .
C5 C6 C7 120.0 . .
C5 C6 C9 123.1(7) . .
C7 C6 C9 116.9(7) . .
C6 C7 C2 120.0 . .
O1 C8 O2 126.7(11) . .
O1 C8 C4 115.5(11) . .
O2 C8 C4 117.6(11) . .
O4 C9 O3 121.8(12) . .
O4 C9 C6 123.7(12) . .
O3 C9 C6 114.4(11) . .
N3 C10 N3 127.4(9) . 77_545
N3 C10 N4 116.6(10) . .
N3 C10 N4 114.7(10) 77_545 .
N4 C11 C12 116.5(6) . .
N4 C11 C16 123.5(6) . .
C12 C11 C16 120.0 . .
C11 C12 C13 120.0 . .
C14 C13 C12 120.0 . .
C14 C13 C17 119.2(8) . .
C12 C13 C17 120.7(8) . .
C15 C14 C13 120.0 . .
C14 C15 C16 120.0 . .
C14 C15 C18 122.2(6) . .
C16 C15 C18 117.7(6) . .
C15 C16 C11 120.0 . .
O6 C17 O5 120.8(15) . .
O6 C17 C13 122.5(15) . .
O5 C17 C13 115.5(12) . .
O6 C17 Zn1 50.0(8) . 41_444
O5 C17 Zn1 74.6(8) . 41_444
C13 C17 Zn1 167.6(13) . 41_444
O8 C18 O7 119.9(11) . .
O8 C18 C15 124.2(9) . .
O7 C18 C15 115.7(10) . .
C1 N1 C1 114.0(10) . 59
C1 N2 C2 132.0(10) . .
C10 N3 C10 111.4(10) . 57_554
C11 N4 C10 136.4(10) . .
C8 O1 Zn2 124.8(8) . .
C8 O2 Zn2 125.5(9) . 82_546
C9 O3 Zn1 115.9(9) . .
C17 O6 Zn1 104.5(11) . 41_444
C18 O7 Zn2 105.5(8) . .
Zn2 O9 Zn2 108.8(3) . 82_546
Zn2 O9 Zn2 108.8(3) . 31_654
Zn2 O9 Zn2 108.8(3) 82_546 31_654
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O3 1.970(9) .
Zn1 O3 1.970(9) 26_744
Zn1 O6 2.026(11) 44_544
Zn1 O6 2.026(11) 18_645
Zn1 C17 2.562(13) 44_544
Zn1 C17 2.562(13) 18_645
Zn2 O2 1.931(9) 31_654
Zn2 O9 1.991(4) .
Zn2 O1 2.011(7) .
Zn2 O7 2.018(9) .
C1 N1 1.327(13) .
C1 N2 1.340(11) .
C1 N1 1.380(12) 80_535
C2 C3 1.3900 .
C2 C7 1.3900 .
C2 N2 1.403(10) .
C3 C4 1.3900 .
C4 C5 1.3900 .
C4 C8 1.447(12) .
C5 C6 1.3900 .
C6 C7 1.3900 .
C6 C9 1.478(12) .
C8 O1 1.253(15) .
C8 O2 1.316(14) .
C9 O4 1.173(14) .
C9 O3 1.338(15) .
C10 N3 1.334(13) .
C10 N3 1.355(12) 77_545
C10 N4 1.368(12) .
C11 N4 1.296(10) .
C11 C12 1.3900 .
C11 C16 1.3900 .
C12 C13 1.3900 .
C13 C14 1.3900 .
C13 C17 1.487(13) .
C14 C15 1.3900 .
C15 C16 1.3900 .
C15 C18 1.455(12) .
C17 O6 1.142(15) .
C17 O5 1.301(17) .
C17 Zn1 2.562(13) 41_444
C18 O8 1.274(14) .
C18 O7 1.300(13) .
N1 C1 1.380(12) 59
N3 C10 1.355(12) 57_554
O2 Zn2 1.931(9) 82_546
O6 Zn1 2.026(11) 41_444
O9 Zn2 1.991(4) 82_546
O9 Zn2 1.991(4) 31_654
