#------------------------------------------------------------------------------
#$Date: 2017-04-04 05:52:26 +0300 (Tue, 04 Apr 2017) $
#$Revision: 194678 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/79/7227967.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_7227967
loop_
_publ_author_name
'Chen, Dong-Hui'
'Lin, Ling'
'Sheng, Tianlu'
'Wen, Yuehong'
'Hu, Shengmin'
'Fu, Ruibiao'
'Zhuo, Chao'
'Li, Haoran'
'Wu, Xintao'
_publ_section_title
;
 Syntheses, structures and luminescence properties of five coordination
 polymers based on designed 2,7-bis(4-benzoic acid)-N-(4-benzoic acid)
 carbazole
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/C7CE00361G
_journal_year                    2017
_chemical_formula_sum            'C74 H54 N4 O14 Zn3'
_chemical_formula_weight         1419.32
_chemical_name_systematic
; 
 ? 
;
_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   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2017-01-18 deposited with the CCDC.
2017-04-03 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 114.478(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   30.057(6)
_cell_length_b                   16.187(3)
_cell_length_c                   21.894(4)
_cell_measurement_reflns_used    14073
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4855
_cell_measurement_theta_min      2.0442
_cell_volume                     9695(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device
;
Saturn724+ (2x2 bin mode)
;
_diffrn_radiation_detector       CCD
_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  0.0265
_diffrn_reflns_av_sigmaI/netI    0.0255
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            50022
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.25
_exptl_absorpt_coefficient_mu    0.784
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8644
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    0.972
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             2912
_exptl_crystal_size_max          0.2000
_exptl_crystal_size_mid          0.2000
_exptl_crystal_size_min          0.2000
_refine_diff_density_max         0.833
_refine_diff_density_min         -0.590
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     433
_refine_ls_number_reflns         11043
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.144
_refine_ls_R_factor_all          0.0583
_refine_ls_R_factor_gt           0.0495
_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)+(0.0859P)²+4.3762P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1449
_refine_ls_wR_factor_ref         0.1517
_reflns_number_gt                9368
_reflns_number_total             11043
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7ce00361g2.cif
_cod_data_source_block           a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7227967
_platon_squeeze_void_probe_radius 1.20
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
Zn1 Zn 0.7500 0.7500 0.5000 0.03877(11) Uani 1 2 d S
Zn2 Zn 0.701584(11) 0.548516(17) 0.474370(13) 0.04577(11) Uani 1 1 d .
O1 O 0.85120(9) 0.09250(16) 1.00273(13) 0.0781(7) Uani 1 1 d .
O2 O 0.80627(12) 0.1988(2) 0.9835(2) 0.1292(12) Uani 1 1 d U
O3 O 1.18156(11) 0.07630(17) 1.37863(11) 0.0832(7) Uani 1 1 d .
O4 O 1.23874(11) 0.17035(15) 1.41953(10) 0.0919(9) Uani 1 1 d .
O5 O 0.76653(8) 0.53668(12) 0.54644(10) 0.0611(5) Uani 1 1 d .
O6 O 0.79696(9) 0.66605(13) 0.56158(10) 0.0739(7) Uani 1 1 d .
O7 O 0.68161(11) 0.43011(14) 0.46877(13) 0.0839(7) Uani 1 1 d .
N1 N 0.99709(8) 0.36424(15) 0.97809(10) 0.0542(6) Uani 1 1 d .
N2 N 0.6681(3) 0.2974(3) 0.4485(3) 0.187(3) Uani 1 1 d .
C1 C 0.84463(11) 0.1675(2) 0.99102(16) 0.0619(7) Uani 1 1 d .
C2 C 0.88368(10) 0.21879(17) 0.98488(13) 0.0493(6) Uani 1 1 d .
C3 C 0.92691(11) 0.18349(18) 0.99048(16) 0.0608(7) Uani 1 1 d .
H3 H 0.9311 0.1267 0.9963 0.073 Uiso 1 1 calc R
C4 C 0.96390(11) 0.23101(19) 0.98756(16) 0.0615(7) Uani 1 1 d .
H4 H 0.9928 0.2062 0.9913 0.074 Uiso 1 1 calc R
C5 C 0.95827(9) 0.31554(17) 0.97910(11) 0.0484(6) Uani 1 1 d .
C6 C 0.91495(10) 0.35175(17) 0.97285(14) 0.0532(6) Uani 1 1 d .
H6 H 0.9108 0.4086 0.9670 0.064 Uiso 1 1 calc R
C7 C 0.87786(10) 0.30366(18) 0.97522(14) 0.0550(6) Uani 1 1 d .
H7 H 0.8486 0.3283 0.9703 0.066 Uiso 1 1 calc R
C8 C 1.04619(9) 0.36007(16) 1.02401(12) 0.0478(6) Uani 1 1 d .
C9 C 1.06695(10) 0.31479(17) 1.08354(12) 0.0515(6) Uani 1 1 d .
H9 H 1.0476 0.2818 1.0976 0.062 Uiso 1 1 calc R
C10 C 1.11695(9) 0.32004(16) 1.12113(11) 0.0483(6) Uani 1 1 d .
C11 C 1.14536(10) 0.37267(18) 1.09991(12) 0.0537(6) Uani 1 1 d .
H11 H 1.1789 0.3763 1.1256 0.064 Uiso 1 1 calc R
C12 C 1.12424(10) 0.41886(18) 1.04170(12) 0.0517(6) Uani 1 1 d .
H12 H 1.1434 0.4535 1.0285 0.062 Uiso 1 1 calc R
C13 C 1.07421(9) 0.41301(16) 1.00306(11) 0.0460(5) Uani 1 1 d .
C14 C 1.04083(10) 0.45131(15) 0.94146(12) 0.0472(6) Uani 1 1 d .
C15 C 1.04661(10) 0.50795(18) 0.89724(12) 0.0525(6) Uani 1 1 d .
H15 H 1.0772 0.5298 0.9057 0.063 Uiso 1 1 calc R
C16 C 1.00596(10) 0.53107(18) 0.84067(13) 0.0529(6) Uani 1 1 d .
H16 H 1.0095 0.5699 0.8117 0.063 Uiso 1 1 calc R
C17 C 0.95959(9) 0.49767(16) 0.82565(11) 0.0488(6) Uani 1 1 d .
C18 C 0.95318(10) 0.44227(17) 0.86970(12) 0.0516(6) Uani 1 1 d .
H18 H 0.9225 0.4205 0.8610 0.062 Uiso 1 1 calc R
C19 C 0.99381(9) 0.42024(17) 0.92719(12) 0.0483(6) Uani 1 1 d .
C20 C 1.14030(10) 0.27133(17) 1.18449(11) 0.0502(6) Uani 1 1 d .
C21 C 1.11941(13) 0.19857(19) 1.19353(13) 0.0692(9) Uani 1 1 d .
H21 H 1.0912 0.1786 1.1589 0.083 Uiso 1 1 calc R
C22 C 1.13993(13) 0.15518(19) 1.25331(14) 0.0704(9) Uani 1 1 d .
H22 H 1.1253 0.1066 1.2585 0.085 Uiso 1 1 calc R
C23 C 1.18238(11) 0.18391(18) 1.30585(12) 0.0571(7) Uani 1 1 d .
C24 C 1.20340(12) 0.25410(18) 1.29680(13) 0.0598(7) Uani 1 1 d .
H24 H 1.2319 0.2732 1.3314 0.072 Uiso 1 1 calc R
C25 C 1.18331(11) 0.29829(19) 1.23687(12) 0.0574(7) Uani 1 1 d .
H25 H 1.1987 0.3460 1.2317 0.069 Uiso 1 1 calc R
C26 C 1.20199(14) 0.1409(2) 1.37243(13) 0.0681(9) Uani 1 1 d .
C27 C 0.91770(9) 0.52077(17) 0.76160(11) 0.0472(6) Uani 1 1 d .
C28 C 0.91467(10) 0.60015(16) 0.73544(12) 0.0499(6) Uani 1 1 d .
H28 H 0.9386 0.6390 0.7585 0.060 Uiso 1 1 calc R
C29 C 0.87628(10) 0.62179(16) 0.67525(12) 0.0507(6) Uani 1 1 d .
H29 H 0.8747 0.6749 0.6583 0.061 Uiso 1 1 calc R
C30 C 0.84039(9) 0.56508(16) 0.64030(11) 0.0464(5) Uani 1 1 d .
C31 C 0.84328(10) 0.48587(17) 0.66511(13) 0.0548(7) Uani 1 1 d .
H31 H 0.8194 0.4472 0.6416 0.066 Uiso 1 1 calc R
C32 C 0.88196(11) 0.46380(17) 0.72542(14) 0.0578(7) Uani 1 1 d .
H32 H 0.8838 0.4102 0.7416 0.069 Uiso 1 1 calc R
C33 C 0.79757(10) 0.59188(16) 0.57769(12) 0.0511(6) Uani 1 1 d .
C34 C 0.7263(4) 0.3780(7) 0.4149(6) 0.250(5) Uani 1 1 d U
H34A H 0.7134 0.3533 0.3712 0.375 Uiso 1 1 calc R
H34B H 0.7561 0.3506 0.4432 0.375 Uiso 1 1 calc R
H34C H 0.7328 0.4355 0.4113 0.375 Uiso 1 1 calc R
C35 C 0.6889(3) 0.3697(3) 0.4457(3) 0.1242(17) Uani 1 1 d U
C36 C 0.6380(3) 0.2947(6) 0.4812(5) 0.208(4) Uani 1 1 d U
H36A H 0.6546 0.2679 0.5238 0.312 Uiso 1 1 calc R
H36B H 0.6090 0.2643 0.4546 0.312 Uiso 1 1 calc R
H36C H 0.6294 0.3499 0.4880 0.312 Uiso 1 1 calc R
C37 C 0.6698(5) 0.2209(7) 0.4172(6) 0.278(6) Uani 1 1 d U
H37A H 0.6390 0.1931 0.4037 0.417 Uiso 1 1 calc R
H37B H 0.6953 0.1869 0.4484 0.417 Uiso 1 1 calc R
H37C H 0.6764 0.2313 0.3785 0.417 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'
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
O6 Zn1 O6 180.000(1) 7_666 .
O6 Zn1 O2 89.45(13) 7_666 4_656
O6 Zn1 O2 90.55(13) . 4_656
O6 Zn1 O2 90.55(13) 7_666 6_565
O6 Zn1 O2 89.45(13) . 6_565
O2 Zn1 O2 180.00(19) 4_656 6_565
O6 Zn1 O4 88.40(8) 7_666 5_767
O6 Zn1 O4 91.60(9) . 5_767
O2 Zn1 O4 87.59(16) 4_656 5_767
O2 Zn1 O4 92.41(16) 6_565 5_767
O6 Zn1 O4 91.60(9) 7_666 3_454
O6 Zn1 O4 88.40(8) . 3_454
O2 Zn1 O4 92.41(16) 4_656 3_454
O2 Zn1 O4 87.59(16) 6_565 3_454
O4 Zn1 O4 180.000(1) 5_767 3_454
O5 Zn2 O3 130.12(11) . 3_454
O5 Zn2 O1 117.99(10) . 4_656
O3 Zn2 O1 105.20(11) 3_454 4_656
O5 Zn2 O7 97.49(11) . .
O3 Zn2 O7 101.62(12) 3_454 .
O1 Zn2 O7 96.22(12) 4_656 .
C1 O1 Zn2 109.2(2) . 4_646
C1 O2 Zn1 163.6(4) . 4_646
C26 O3 Zn2 111.0(2) . 3_546
C26 O4 Zn1 135.0(3) . 3_546
C33 O5 Zn2 129.41(16) . .
C33 O6 Zn1 139.4(2) . .
C35 O7 Zn2 136.7(4) . .
C8 N1 C19 107.8(2) . .
C8 N1 C5 126.3(2) . .
C19 N1 C5 125.7(2) . .
C35 N2 C36 118.4(6) . .
C35 N2 C37 128.7(8) . .
C36 N2 C37 112.7(7) . .
O2 C1 O1 120.0(3) . .
O2 C1 C2 119.9(3) . .
O1 C1 C2 120.0(3) . .
C3 C2 C7 118.6(3) . .
C3 C2 C1 120.7(3) . .
C7 C2 C1 120.7(3) . .
C4 C3 C2 121.0(3) . .
C3 C4 C5 120.3(3) . .
C4 C5 C6 119.4(3) . .
C4 C5 N1 119.8(3) . .
C6 C5 N1 120.7(2) . .
C7 C6 C5 120.0(2) . .
C6 C7 C2 120.7(3) . .
C9 C8 N1 128.7(2) . .
C9 C8 C13 121.9(2) . .
N1 C8 C13 109.4(2) . .
C10 C9 C8 118.5(2) . .
C9 C10 C11 119.7(2) . .
C9 C10 C20 119.7(2) . .
C11 C10 C20 120.5(2) . .
C12 C11 C10 121.3(2) . .
C11 C12 C13 119.4(2) . .
C12 C13 C8 119.1(2) . .
C12 C13 C14 134.1(2) . .
C8 C13 C14 106.7(2) . .
C15 C14 C19 118.9(2) . .
C15 C14 C13 133.8(2) . .
C19 C14 C13 107.4(2) . .
C16 C15 C14 118.8(2) . .
C15 C16 C17 122.0(2) . .
C18 C17 C16 119.8(2) . .
C18 C17 C27 120.6(2) . .
C16 C17 C27 119.6(2) . .
C17 C18 C19 118.2(2) . .
C18 C19 C14 122.3(2) . .
C18 C19 N1 129.0(2) . .
C14 C19 N1 108.6(2) . .
C21 C20 C25 117.9(2) . .
C21 C20 C10 121.0(2) . .
C25 C20 C10 121.1(3) . .
C22 C21 C20 121.0(3) . .
C21 C22 C23 120.4(3) . .
C24 C23 C22 118.8(2) . .
C24 C23 C26 120.9(3) . .
C22 C23 C26 120.2(3) . .
C23 C24 C25 121.5(3) . .
C24 C25 C20 120.4(3) . .
O3 C26 O4 122.4(3) . .
O3 C26 C23 118.8(3) . .
O4 C26 C23 118.7(3) . .
C32 C27 C28 118.3(2) . .
C32 C27 C17 121.5(2) . .
C28 C27 C17 120.2(2) . .
C29 C28 C27 120.6(3) . .
C30 C29 C28 120.6(2) . .
C31 C30 C29 119.4(2) . .
C31 C30 C33 121.1(2) . .
C29 C30 C33 119.4(2) . .
C30 C31 C32 120.1(3) . .
C27 C32 C31 120.9(2) . .
O6 C33 O5 127.1(2) . .
O6 C33 C30 116.2(2) . .
O5 C33 C30 116.7(2) . .
O7 C35 N2 122.5(6) . .
O7 C35 C34 114.9(6) . .
N2 C35 C34 122.5(7) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O6 2.0198(17) 7_666
Zn1 O6 2.0198(17) .
Zn1 O2 2.046(3) 4_656
Zn1 O2 2.046(3) 6_565
Zn1 O4 2.094(2) 5_767
Zn1 O4 2.094(2) 3_454
Zn2 O5 1.9455(19) .
Zn2 O3 1.978(2) 3_454
Zn2 O1 1.984(2) 4_656
Zn2 O7 1.997(2) .
O1 C1 1.240(4) .
O1 Zn2 1.984(2) 4_646
O2 C1 1.206(4) .
O2 Zn1 2.046(3) 4_646
O3 C26 1.248(4) .
O3 Zn2 1.978(2) 3_546
O4 C26 1.252(4) .
O4 Zn1 2.094(2) 3_546
O5 C33 1.268(3) .
O6 C33 1.249(3) .
O7 C35 1.163(6) .
N1 C8 1.401(3) .
N1 C19 1.408(3) .
N1 C5 1.416(3) .
N2 C35 1.340(7) .
N2 C36 1.366(9) .
N2 C37 1.426(11) .
C1 C2 1.488(4) .
C2 C3 1.378(4) .
C2 C7 1.390(4) .
C3 C4 1.375(4) .
C4 C5 1.382(4) .
C5 C6 1.382(4) .
C6 C7 1.378(4) .
C8 C9 1.397(3) .
C8 C13 1.405(4) .
C9 C10 1.385(4) .
C10 C11 1.414(4) .
C10 C20 1.494(3) .
C11 C12 1.384(3) .
C12 C13 1.390(3) .
C13 C14 1.445(3) .
C14 C15 1.396(3) .
C14 C19 1.408(4) .
C15 C16 1.383(3) .
C16 C17 1.401(4) .
C17 C18 1.387(3) .
C17 C27 1.493(3) .
C18 C19 1.389(3) .
C20 C21 1.387(4) .
C20 C25 1.396(4) .
C21 C22 1.385(4) .
C22 C23 1.397(4) .
C23 C24 1.354(4) .
C23 C26 1.499(3) .
C24 C25 1.393(3) .
C27 C32 1.388(4) .
C27 C28 1.394(4) .
C28 C29 1.390(3) .
C29 C30 1.381(4) .
C30 C31 1.381(4) .
C30 C33 1.504(3) .
C31 C32 1.397(3) .
C34 C35 1.536(10) .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.006 -0.011 -0.002 4361 953 ' '
