#------------------------------------------------------------------------------
#$Date: 2023-12-22 16:07:40 +0100 (Fri 22 de Dec de 2023) $
#$Revision: 288505 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/29/1512977.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_1512977
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         'C32 H29 N3 O9 Zn2'
_chemical_formula_sum            'C32 H29 N3 O9 Zn2'
_chemical_formula_weight         730.32
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 109.884(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.4580(7)
_cell_length_b                   21.6474(18)
_cell_length_c                   9.4309(8)
_cell_measurement_reflns_used    5300
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.00
_cell_measurement_theta_min      1.26
_cell_volume                     1623.8(2)
_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 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0251
_diffrn_reflns_av_sigmaI/netI    0.0286
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            9316
_diffrn_reflns_theta_full        25.20
_diffrn_reflns_theta_max         25.20
_diffrn_reflns_theta_min         1.88
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.534
_exptl_absorpt_correction_T_max  0.726
_exptl_absorpt_correction_T_min  0.649
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.494
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             748
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.469
_refine_diff_density_min         -0.362
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     232
_refine_ls_number_reflns         2991
_refine_ls_number_restraints     68
_refine_ls_restrained_S_all      1.106
_refine_ls_R_factor_all          0.0432
_refine_ls_R_factor_gt           0.0352
_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)+(0.0593P)²+0.6416P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0976
_refine_ls_wR_factor_ref         0.1029
_reflns_number_gt                2536
_reflns_number_total             2991
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ICA-2013-396-84-91-3.cif
_cod_data_source_block           3
_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_H-M      'P 21/m'
_cod_database_code               1512977
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -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
Zn1 Zn 0.63943(4) 0.497756(13) 0.39205(3) 0.03108(14) Uani 1 1 d .
O1 O 0.6629(3) 0.40941(10) 0.4082(2) 0.0520(6) Uani 1 1 d .
O2 O 0.6147(4) 0.41338(11) 0.1636(3) 0.0646(7) Uani 1 1 d .
O3 O 0.4082(2) 0.52495(10) 0.2896(2) 0.0414(5) Uani 1 1 d .
O4 O 0.2479(2) 0.47515(10) 0.3961(2) 0.0397(5) Uani 1 1 d .
N1 N 0.7614(3) 0.55337(10) 0.2941(2) 0.0327(5) Uani 1 1 d .
C1 C 0.6407(4) 0.38405(13) 0.2804(3) 0.0415(7) Uani 1 1 d .
C2 C 0.6450(4) 0.31476(14) 0.2799(3) 0.0416(7) Uani 1 1 d .
C3 C 0.6578(4) 0.28213(15) 0.4109(3) 0.0458(8) Uani 1 1 d .
H3A H 0.6663 0.3035 0.4988 0.055 Uiso 1 1 calc R
C4 C 0.6342(5) 0.28174(14) 0.1503(4) 0.0517(8) Uani 1 1 d .
H4A H 0.6268 0.3029 0.0625 0.062 Uiso 1 1 calc R
C5 C 0.2728(4) 0.49970(11) 0.2851(3) 0.0318(6) Uani 1 1 d .
C6 C 0.1316(3) 0.49967(11) 0.1376(3) 0.0304(6) Uani 1 1 d .
C7 C 0.1443(3) 0.53417(13) 0.0168(3) 0.0327(6) Uani 1 1 d .
H7A H 0.2408 0.5571 0.0280 0.039 Uiso 1 1 calc R
C8 C -0.0138(3) 0.46568(12) 0.1189(3) 0.0323(6) Uani 1 1 d .
H8A H -0.0229 0.4426 0.1989 0.039 Uiso 1 1 calc R
C9 C 0.9149(3) 0.57583(13) 0.3685(3) 0.0394(6) Uani 1 1 d .
H9A H 0.9695 0.5629 0.4671 0.047 Uiso 1 1 calc R
C10 C 0.9953(4) 0.61709(14) 0.3057(4) 0.0465(7) Uani 1 1 d .
H10A H 1.1032 0.6306 0.3604 0.056 Uiso 1 1 calc R
C11 C 0.9142(4) 0.63863(13) 0.1593(4) 0.0447(7) Uani 1 1 d .
C12 C 0.7575(4) 0.61424(14) 0.0834(3) 0.0456(7) Uani 1 1 d .
H12A H 0.6999 0.6265 -0.0152 0.055 Uiso 1 1 calc R
C13 C 0.6858(4) 0.57234(14) 0.1512(3) 0.0401(7) Uani 1 1 d .
H13A H 0.5807 0.5563 0.0965 0.048 Uiso 1 1 calc R
C14 C 0.9868(5) 0.68977(15) 0.0956(5) 0.0588(9) Uani 1 1 d .
H14A H 0.9473 0.6874 -0.0136 0.071 Uiso 1 1 calc R
H14B H 1.1086 0.6873 0.1326 0.071 Uiso 1 1 calc R
C15 C 0.9288(8) 0.7500 0.1468(7) 0.0670(15) Uani 1 2 d S
H15A H 0.9670 0.7500 0.2562 0.080 Uiso 1 2 calc SR
H15B H 0.8069 0.7500 0.1114 0.080 Uiso 1 2 calc SR
O5 O 0.5271(19) 0.2726(7) 0.7517(13) 0.246(6) Uani 0.50 1 d PDU
N2 N 0.3144(19) 0.2706(8) 0.5237(14) 0.221(6) Uani 0.50 1 d PDU
C16 C 0.4203(19) 0.2989(8) 0.6465(16) 0.213(6) Uani 0.50 1 d PDU
H16A H 0.4163 0.3432 0.6495 0.256 Uiso 0.50 1 d PR
C17 C 0.223(2) 0.3050(9) 0.4035(16) 0.221(6) Uani 0.50 1 d PDU
H17A H 0.2628 0.3469 0.4189 0.332 Uiso 0.50 1 d PR
H17B H 0.2442 0.2881 0.3174 0.332 Uiso 0.50 1 d PR
H17C H 0.1047 0.3042 0.3865 0.332 Uiso 0.50 1 d PR
C18 C 0.272(3) 0.2115(9) 0.533(2) 0.225(6) Uani 0.50 1 d PDU
H18A H 0.3409 0.1950 0.6285 0.338 Uiso 0.50 1 d PR
H18B H 0.1553 0.2062 0.5222 0.338 Uiso 0.50 1 d PR
H18C H 0.2947 0.1901 0.4532 0.338 Uiso 0.50 1 d PR
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
O1 Zn1 O3 113.43(9) . .
O1 Zn1 O4 102.28(9) . 3_666
O3 Zn1 O4 117.71(9) . 3_666
O1 Zn1 N1 125.33(10) . .
O3 Zn1 N1 100.18(9) . .
O4 Zn1 N1 98.07(9) 3_666 .
C1 O1 Zn1 111.97(19) . .
C5 O3 Zn1 129.27(18) . .
C5 O4 Zn1 123.72(18) . 3_666
C9 N1 C13 117.4(2) . .
C9 N1 Zn1 122.39(19) . .
C13 N1 Zn1 120.10(19) . .
O2 C1 O1 123.3(3) . .
O2 C1 C2 120.9(3) . .
O1 C1 C2 115.8(3) . .
C4 C2 C3 118.7(3) . .
C4 C2 C1 121.4(3) . .
C3 C2 C1 119.9(3) . .
C3 C3 C2 120.43(18) 4_565 .
C3 C3 H3A 119.8 4_565 .
C2 C3 H3A 119.8 . .
C4 C4 C2 120.90(18) 4_565 .
C4 C4 H4A 119.6 4_565 .
C2 C4 H4A 119.6 . .
O4 C5 O3 124.5(3) . .
O4 C5 C6 118.0(2) . .
O3 C5 C6 117.5(2) . .
C8 C6 C7 119.3(2) . .
C8 C6 C5 120.7(2) . .
C7 C6 C5 120.1(2) . .
C8 C7 C6 120.0(2) 3_565 .
C8 C7 H7A 120.0 3_565 .
C6 C7 H7A 120.0 . .
C7 C8 C6 120.7(2) 3_565 .
C7 C8 H8A 119.6 3_565 .
C6 C8 H8A 119.6 . .
N1 C9 C10 123.0(3) . .
N1 C9 H9A 118.5 . .
C10 C9 H9A 118.5 . .
C9 C10 C11 119.7(3) . .
C9 C10 H10A 120.2 . .
C11 C10 H10A 120.2 . .
C12 C11 C10 116.6(3) . .
C12 C11 C14 122.1(3) . .
C10 C11 C14 121.1(3) . .
C13 C12 C11 120.9(3) . .
C13 C12 H12A 119.6 . .
C11 C12 H12A 119.6 . .
N1 C13 C12 122.5(3) . .
N1 C13 H13A 118.8 . .
C12 C13 H13A 118.8 . .
C11 C14 C15 106.6(3) . .
C11 C14 H14A 110.4 . .
C15 C14 H14A 110.4 . .
C11 C14 H14B 110.4 . .
C15 C14 H14B 110.4 . .
H14A C14 H14B 108.6 . .
C14 C15 C14 117.2(4) . 4_575
C14 C15 H15A 108.0 . .
C14 C15 H15A 108.0 4_575 .
C14 C15 H15B 108.0 . .
C14 C15 H15B 108.0 4_575 .
H15A C15 H15B 107.3 . .
O5 O5 C16 117.6(10) 4_565 .
O5 O5 C16 35.2(5) 4_565 4_565
C16 O5 C16 82.4(13) . 4_565
C18 N2 N2 134(4) 4_565 4_565
C18 N2 C18 117(5) 4_565 .
N2 N2 C18 17.4(15) 4_565 .
C18 N2 C16 80(3) 4_565 .
N2 N2 C16 117.1(7) 4_565 .
C18 N2 C16 119.6(9) . .
C18 N2 C17 62(2) 4_565 .
N2 N2 C17 123.4(7) 4_565 .
C18 N2 C17 119.4(9) . .
C16 N2 C17 119.3(9) . .
C18 N2 C16 130(3) 4_565 4_565
N2 N2 C16 38.6(6) 4_565 4_565
C18 N2 C16 45.2(10) . 4_565
C16 N2 C16 78.6(9) . 4_565
C17 N2 C16 161.6(11) . 4_565
O5 C16 N2 124.9(12) . .
O5 C16 C18 142(2) . 4_565
N2 C16 C18 23.8(13) . 4_565
O5 C16 O5 27.2(9) . 4_565
N2 C16 O5 97.9(9) . 4_565
C18 C16 O5 115.1(18) 4_565 4_565
O5 C16 N2 100.8(13) . 4_565
N2 C16 N2 24.3(8) . 4_565
C18 C16 N2 44.1(8) 4_565 4_565
O5 C16 N2 73.6(10) 4_565 4_565
O5 C16 H16A 117.5 . .
N2 C16 H16A 117.4 . .
C18 C16 H16A 99.0 4_565 .
O5 C16 H16A 144.7 4_565 .
N2 C16 H16A 141.7 4_565 .
C18 C17 N2 24.3(13) 4_565 .
C18 C17 H17A 98.4 4_565 .
N2 C17 H17A 108.9 . .
C18 C17 H17B 130.4 4_565 .
N2 C17 H17B 106.3 . .
H17A C17 H17B 109.5 . .
C18 C17 H17C 98.0 4_565 .
N2 C17 H17C 113.2 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
N2 C18 C17 93(3) 4_565 4_565
N2 C18 N2 29(3) 4_565 .
C17 C18 N2 102.8(19) 4_565 .
N2 C18 C16 76(2) 4_565 4_565
C17 C18 C16 131(3) 4_565 4_565
N2 C18 C16 90.7(16) . 4_565
N2 C18 C18 46(4) 4_565 4_565
C17 C18 C18 107.3(17) 4_565 4_565
N2 C18 C18 17.4(15) . 4_565
C16 C18 C18 99.5(13) 4_565 4_565
N2 C18 H18A 100.7 4_565 .
C17 C18 H18A 136.8 4_565 .
N2 C18 H18A 108.9 . .
C16 C18 H18A 25.5 4_565 .
C18 C18 H18A 111.8 4_565 .
N2 C18 H18B 139.7 4_565 .
C17 C18 H18B 82.8 4_565 .
N2 C18 H18B 113.4 . .
C16 C18 H18B 134.6 4_565 .
C18 C18 H18B 96.9 4_565 .
H18A C18 H18B 109.5 . .
N2 C18 H18C 83.9 4_565 .
C17 C18 H18C 31.6 4_565 .
N2 C18 H18C 106.0 . .
C16 C18 H18C 98.9 4_565 .
C18 C18 H18C 118.8 4_565 .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O1 1.924(2) .
Zn1 O3 1.9542(19) .
Zn1 O4 1.9872(19) 3_666
Zn1 N1 2.004(2) .
O1 C1 1.279(4) .
O2 C1 1.225(4) .
O3 C5 1.257(3) .
O4 C5 1.253(3) .
O4 Zn1 1.9872(19) 3_666
N1 C9 1.340(3) .
N1 C13 1.344(4) .
C1 C2 1.501(4) .
C2 C4 1.392(4) .
C2 C3 1.395(4) .
C3 C3 1.391(6) 4_565
C3 H3A 0.9300 .
C4 C4 1.374(6) 4_565
C4 H4A 0.9300 .
C5 C6 1.494(4) .
C6 C8 1.392(4) .
C6 C7 1.396(4) .
C7 C8 1.376(4) 3_565
C7 H7A 0.9300 .
C8 C7 1.376(4) 3_565
C8 H8A 0.9300 .
C9 C10 1.372(4) .
C9 H9A 0.9300 .
C10 C11 1.397(5) .
C10 H10A 0.9300 .
C11 C12 1.380(5) .
C11 C14 1.488(4) .
C12 C13 1.365(4) .
C12 H12A 0.9300 .
C13 H13A 0.9300 .
C14 C15 1.528(4) .
C14 H14A 0.9700 .
C14 H14B 0.9700 .
C15 C14 1.528(4) 4_575
C15 H15A 0.9700 .
C15 H15B 0.9700 .
O5 O5 0.98(3) 4_565
O5 C16 1.231(9) .
O5 C16 1.89(2) 4_565
N2 C18 0.56(3) 4_565
N2 N2 0.89(3) 4_565
N2 C18 1.340(9) .
N2 C16 1.347(9) .
N2 C17 1.357(9) .
N2 C16 1.92(3) 4_565
C16 C18 1.36(2) 4_565
C16 O5 1.89(2) 4_565
C16 N2 1.92(3) 4_565
C16 H16A 0.9599 .
C17 C18 1.20(2) 4_565
C17 H17A 0.9601 .
C17 H17B 0.9600 .
C17 H17C 0.9600 .
C18 N2 0.56(3) 4_565
C18 C17 1.20(2) 4_565
C18 C16 1.36(2) 4_565
C18 C18 1.67(4) 4_565
C18 H18A 0.9599 .
C18 H18B 0.9600 .
C18 H18C 0.9600 .
