#------------------------------------------------------------------------------
#$Date: 2023-12-22 17:07:40 +0200 (Fri, 22 Dec 2023) $
#$Revision: 288505 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/51/29/1512975.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_1512975
loop_
_publ_author_name
'De-Yun Ma'
'Kuan Lu'
'Liang Qin'
'Hai-Fu Guo'
'Xiong-Yi Peng'
'Jian-Qiang Liu'
_publ_section_title
;
 Syntheses, crystal structures, substituents steric effect, luminescent
 and moisture-stability studies of three two-dimensional zinc-organic
 frameworks
;
_journal_name_full
;
Inorganica Chimica Acta
;
_journal_page_first              84
_journal_page_last               91
_journal_paper_doi               10.1016/j.ica.2012.10.006
_journal_volume                  396
_journal_year                    2013
_chemical_formula_moiety         'C36 H38 N2 O14 Zn3'
_chemical_formula_sum            'C36 H38 N2 O14 Zn3'
_chemical_formula_weight         918.79
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 105.226(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   23.719(2)
_cell_length_b                   10.7570(9)
_cell_length_c                   16.0846(13)
_cell_measurement_reflns_used    5300
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.00
_cell_measurement_theta_min      1.26
_cell_volume                     3959.9(6)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'APEX-II (Bruker, 2004)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL-XP (Bruker, 2004)'
_computing_publication_material  'SHELXTL (Bruker, 2004)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEX-II area-detector diffractometer'
_diffrn_measurement_method       'φ and ω scan'
_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  0.0322
_diffrn_reflns_av_sigmaI/netI    0.0400
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            10793
_diffrn_reflns_theta_full        25.20
_diffrn_reflns_theta_max         25.20
_diffrn_reflns_theta_min         1.78
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.870
_exptl_absorpt_correction_T_max  0.687
_exptl_absorpt_correction_T_min  0.568
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.541
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1880
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.613
_refine_diff_density_min         -0.398
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     255
_refine_ls_number_reflns         3534
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0507
_refine_ls_R_factor_gt           0.0348
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0547P)²+2.5853P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0885
_refine_ls_wR_factor_ref         0.1007
_reflns_number_gt                2780
_reflns_number_total             3534
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ICA-2013-396-84-91-1.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

data name '_iucr_refine_instruction_details' was replaced with
'_iucr_refine_instructions_details' as specified in the replacement
file 'data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 9268 2022-04-12 08:56:07Z antanas 
;
_cod_original_sg_symbol_Hall     '-C 2yc '
_cod_original_sg_symbol_H-M      'C 2/c '
_cod_database_code               1512975
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
C1 C 0.14942(14) 0.0782(3) 0.2611(2) 0.0378(8) Uani 1 1 d .
C2 C 0.19622(16) 0.0400(4) 0.2291(2) 0.0481(10) Uani 1 1 d .
C3 C 0.18523(15) -0.0489(3) 0.1660(2) 0.0463(9) Uani 1 1 d .
H3 H 0.2164 -0.0775 0.1463 0.056 Uiso 1 1 calc R
C4 C 0.13076(15) -0.0986(3) 0.1301(2) 0.0384(8) Uani 1 1 d .
C5 C 0.08311(15) -0.0576(4) 0.1588(2) 0.0460(9) Uani 1 1 d .
C6 C 0.09418(16) 0.0304(3) 0.2233(2) 0.0446(9) Uani 1 1 d .
H6 H 0.0629 0.0594 0.2427 0.054 Uiso 1 1 calc R
C7 C 0.15665(16) 0.1690(3) 0.3334(2) 0.0394(8) Uani 1 1 d .
C8 C 0.12724(17) -0.1944(3) 0.0597(2) 0.0432(9) Uani 1 1 d .
C9 C 0.25736(17) 0.0934(6) 0.2607(4) 0.093(2) Uani 1 1 d .
H9A H 0.2793 0.0747 0.2200 0.140 Uiso 1 1 calc R
H9B H 0.2764 0.0575 0.3155 0.140 Uiso 1 1 calc R
H9C H 0.2550 0.1819 0.2667 0.140 Uiso 1 1 calc R
C10 C 0.02114(18) -0.1040(5) 0.1249(4) 0.0867(18) Uani 1 1 d .
H10A H -0.0045 -0.0555 0.1493 0.130 Uiso 1 1 calc R
H10B H 0.0191 -0.1897 0.1406 0.130 Uiso 1 1 calc R
H10C H 0.0095 -0.0963 0.0633 0.130 Uiso 1 1 calc R
C11 C 0.22072(15) 0.6375(3) 0.4779(2) 0.0379(8) Uani 1 1 d .
C12 C 0.19138(16) 0.7488(3) 0.4489(3) 0.0497(10) Uani 1 1 d .
C13 C 0.27774(16) 0.6416(3) 0.5278(3) 0.0471(10) Uani 1 1 d .
H13 H 0.2964 0.5669 0.5468 0.057 Uiso 1 1 calc R
C14 C 0.19319(15) 0.5105(3) 0.4597(2) 0.0380(8) Uani 1 1 d .
C15 C 0.1302(2) 0.7547(4) 0.3897(4) 0.096(2) Uani 1 1 d .
H15A H 0.1178 0.8398 0.3820 0.144 Uiso 1 1 calc R
H15B H 0.1040 0.7090 0.4148 0.144 Uiso 1 1 calc R
H15C H 0.1300 0.7192 0.3349 0.144 Uiso 1 1 calc R
C16 C -0.02294(19) 0.3560(4) 0.3831(3) 0.0628(12) Uani 1 1 d .
H16 H -0.0203 0.2783 0.4093 0.075 Uiso 1 1 calc R
C17 C -0.1257(2) 0.3431(6) 0.3680(4) 0.101(2) Uani 1 1 d .
H17A H -0.1167 0.2582 0.3846 0.151 Uiso 1 1 calc R
H17B H -0.1558 0.3456 0.3148 0.151 Uiso 1 1 calc R
H17C H -0.1392 0.3847 0.4120 0.151 Uiso 1 1 calc R
C18 C -0.0802(3) 0.5204(6) 0.3097(5) 0.128(3) Uani 1 1 d .
H18A H -0.0423 0.5500 0.3080 0.191 Uiso 1 1 calc R
H18B H -0.0987 0.5809 0.3376 0.191 Uiso 1 1 calc R
H18C H -0.1037 0.5069 0.2520 0.191 Uiso 1 1 calc R
N1 N -0.07392(14) 0.4047(4) 0.3571(2) 0.0625(10) Uani 1 1 d .
O1 O 0.11321(12) 0.2352(2) 0.33464(17) 0.0513(7) Uani 1 1 d .
O2 O 0.20453(12) 0.1671(3) 0.38906(18) 0.0604(8) Uani 1 1 d .
O3 O 0.17247(12) -0.2403(2) 0.04845(19) 0.0539(7) Uani 1 1 d .
O4 O 0.07824(13) -0.2273(3) 0.0138(2) 0.0664(9) Uani 1 1 d .
O5 O 0.22586(11) 0.4234(2) 0.45373(19) 0.0547(7) Uani 1 1 d .
O6 O 0.13973(11) 0.4996(2) 0.45065(18) 0.0501(7) Uani 1 1 d .
O7 O 0.02296(11) 0.4039(3) 0.3761(2) 0.0624(8) Uani 1 1 d .
Zn1 Zn 0.103372(16) 0.33716(3) 0.42860(2) 0.03395(14) Uani 1 1 d .
Zn2 Zn 0.2500 0.2500 0.5000 0.03124(16) Uani 1 2 d S
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
C6 C1 C2 118.5(3) . .
C6 C1 C7 119.0(3) . .
C2 C1 C7 122.5(3) . .
C3 C2 C1 117.5(3) . .
C3 C2 C9 119.5(3) . .
C1 C2 C9 122.9(3) . .
C2 C3 C4 123.9(3) . .
C2 C3 H3 118.1 . .
C4 C3 H3 118.1 . .
C3 C4 C5 119.3(3) . .
C3 C4 C8 116.0(3) . .
C5 C4 C8 124.7(3) . .
C6 C5 C4 117.0(3) . .
C6 C5 C10 118.3(3) . .
C4 C5 C10 124.7(3) . .
C5 C6 C1 123.7(3) . .
C5 C6 H6 118.1 . .
C1 C6 H6 118.1 . .
O2 C7 O1 126.4(3) . .
O2 C7 C1 116.4(3) . .
O1 C7 C1 117.1(3) . .
O3 C8 O4 120.5(4) . .
O3 C8 C4 120.0(3) . .
O4 C8 C4 119.5(3) . .
O3 C8 Zn1 69.6(2) . 6
O4 C8 Zn1 51.14(19) . 6
C4 C8 Zn1 169.5(3) . 6
C2 C9 H9A 109.5 . .
C2 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
C2 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
C5 C10 H10A 109.5 . .
C5 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
C5 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
C13 C11 C12 119.4(3) . .
C13 C11 C14 116.8(3) . .
C12 C11 C14 123.8(3) . .
C13 C12 C11 117.1(3) 7_566 .
C13 C12 C15 119.1(3) 7_566 .
C11 C12 C15 123.7(3) . .
C11 C13 C12 123.5(3) . 7_566
C11 C13 H13 118.2 . .
C12 C13 H13 118.2 7_566 .
O5 C14 O6 124.1(3) . .
O5 C14 C11 117.0(3) . .
O6 C14 C11 118.9(3) . .
C12 C15 H15A 109.5 . .
C12 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
C12 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
O7 C16 N1 125.3(4) . .
O7 C16 H16 117.4 . .
N1 C16 H16 117.4 . .
N1 C17 H17A 109.5 . .
N1 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
N1 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
N1 C18 H18A 109.5 . .
N1 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
N1 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
C16 N1 C17 122.1(5) . .
C16 N1 C18 118.7(4) . .
C17 N1 C18 119.0(4) . .
C7 O1 Zn1 127.0(2) . .
C7 O2 Zn2 142.7(3) . .
C8 O3 Zn2 156.5(3) . 4_545
C8 O3 Zn1 81.7(2) . 6
Zn2 O3 Zn1 98.81(10) 4_545 6
C8 O4 Zn1 99.9(2) . 6
C14 O5 Zn2 142.1(2) . .
C14 O6 Zn1 119.8(2) . .
C16 O7 Zn1 125.1(3) . .
O1 Zn1 O6 121.04(12) . .
O1 Zn1 O7 99.82(12) . .
O6 Zn1 O7 94.74(11) . .
O1 Zn1 O4 108.50(13) . 6_556
O6 Zn1 O4 126.93(13) . 6_556
O7 Zn1 O4 94.48(12) . 6_556
O1 Zn1 O3 100.57(10) . 6_556
O6 Zn1 O3 93.84(10) . 6_556
O7 Zn1 O3 149.56(11) . 6_556
O4 Zn1 O3 57.56(10) 6_556 6_556
O1 Zn1 C8 105.00(11) . 6_556
O6 Zn1 C8 113.58(12) . 6_556
O7 Zn1 C8 122.98(12) . 6_556
O4 Zn1 C8 28.96(11) 6_556 6_556
O3 Zn1 C8 28.69(10) 6_556 6_556
O2 Zn2 O2 180.0 7_556 .
O2 Zn2 O5 92.74(11) 7_556 7_556
O2 Zn2 O5 87.26(12) . 7_556
O2 Zn2 O5 87.26(12) 7_556 .
O2 Zn2 O5 92.74(11) . .
O5 Zn2 O5 180.00(17) 7_556 .
O2 Zn2 O3 89.42(12) 7_556 4
O2 Zn2 O3 90.58(12) . 4
O5 Zn2 O3 89.54(10) 7_556 4
O5 Zn2 O3 90.46(10) . 4
O2 Zn2 O3 90.58(12) 7_556 6_556
O2 Zn2 O3 89.42(12) . 6_556
O5 Zn2 O3 90.46(10) 7_556 6_556
O5 Zn2 O3 89.54(10) . 6_556
O3 Zn2 O3 180.00(5) 4 6_556
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C6 1.390(5) .
C1 C2 1.403(5) .
C1 C7 1.493(5) .
C2 C3 1.368(5) .
C2 C9 1.518(5) .
C3 C4 1.377(5) .
C3 H3 0.9300 .
C4 C5 1.400(5) .
C4 C8 1.517(5) .
C5 C6 1.377(5) .
C5 C10 1.512(5) .
C6 H6 0.9300 .
C7 O2 1.248(4) .
C7 O1 1.257(4) .
C8 O3 1.237(4) .
C8 O4 1.253(4) .
C8 Zn1 2.549(4) 6
C9 H9A 0.9600 .
C9 H9B 0.9600 .
C9 H9C 0.9600 .
C10 H10A 0.9600 .
C10 H10B 0.9600 .
C10 H10C 0.9600 .
C11 C13 1.380(5) .
C11 C12 1.402(4) .
C11 C14 1.509(4) .
C12 C13 1.386(5) 7_566
C12 C15 1.513(6) .
C13 C12 1.386(5) 7_566
C13 H13 0.9300 .
C14 O5 1.235(4) .
C14 O6 1.243(4) .
C15 H15A 0.9600 .
C15 H15B 0.9600 .
C15 H15C 0.9600 .
C16 O7 1.236(5) .
C16 N1 1.283(5) .
C16 H16 0.9300 .
C17 N1 1.447(6) .
C17 H17A 0.9600 .
C17 H17B 0.9600 .
C17 H17C 0.9600 .
C18 N1 1.447(7) .
C18 H18A 0.9600 .
C18 H18B 0.9600 .
C18 H18C 0.9600 .
O1 Zn1 1.931(3) .
O2 Zn2 2.033(3) .
O3 Zn2 2.180(3) 4_545
O3 Zn1 2.414(3) 6
O4 Zn1 2.015(3) 6
O5 Zn2 2.034(2) .
O6 Zn1 1.939(2) .
O7 Zn1 2.005(3) .
Zn1 O4 2.015(3) 6_556
Zn1 O3 2.414(3) 6_556
Zn1 C8 2.549(4) 6_556
Zn2 O2 2.033(3) 7_556
Zn2 O5 2.034(2) 7_556
Zn2 O3 2.180(3) 4
Zn2 O3 2.180(3) 6_556
