#------------------------------------------------------------------------------
#$Date: 2016-03-05 11:04:08 +0200 (Sat, 05 Mar 2016) $
#$Revision: 177747 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/41/7224126.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_7224126
loop_
_publ_author_name
'Pal, Sanchari'
'Pal, Tapan K.'
'Bharadwaj, Parimal K.'
_publ_section_title
;
 Solvothermal synthesis of coordination polymers at different temperatures
 and their luminescence studies
;
_journal_issue                   10
_journal_name_full               CrystEngComm
_journal_page_first              1825
_journal_paper_doi               10.1039/C5CE02540K
_journal_volume                  18
_journal_year                    2016
_chemical_formula_moiety         'C27 H20 N2 O6 Zn'
_chemical_formula_sum            'C27 H20 N2 O6 Zn'
_chemical_formula_weight         533.82
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-11-19 deposited with the CCDC.
2016-02-03 downloaded from the CCDC.
;
_cell_angle_alpha                85.815(5)
_cell_angle_beta                 74.704(5)
_cell_angle_gamma                70.067(5)
_cell_formula_units_Z            2
_cell_length_a                   9.415(5)
_cell_length_b                   10.117(5)
_cell_length_c                   14.657(5)
_cell_measurement_reflns_used    999
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.49
_cell_measurement_theta_min      2.38
_cell_volume                     1265.7(10)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'BRUKER SMART APEX'
_diffrn_measurement_method       /w-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  0.0261
_diffrn_reflns_av_sigmaI/netI    0.0590
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            6817
_diffrn_reflns_theta_full        25.49
_diffrn_reflns_theta_max         25.49
_diffrn_reflns_theta_min         2.38
_exptl_absorpt_coefficient_mu    1.014
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.661141
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.401
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             548
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_platon_squeeze_details
;
;
_refine_diff_density_max         0.794
_refine_diff_density_min         -0.442
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         4576
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0629
_refine_ls_R_factor_gt           0.0505
_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)+(0.0564P)²+1.7298P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1169
_refine_ls_wR_factor_ref         0.1315
_reflns_number_gt                3820
_reflns_number_total             4576
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ce02540k2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7224126--7224131.cif.'
_cod_original_cell_volume        1265.8(10)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7224126
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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
C1 C 0.1602(5) 0.3109(5) -0.0288(3) 0.0348(11) Uani 1 1 d .
H1 H 0.1263 0.4004 -0.0531 0.042 Uiso 1 1 calc R
C2 C 0.0756(6) 0.2231(6) -0.0265(4) 0.0435(12) Uani 1 1 d .
H2 H -0.0150 0.2534 -0.0477 0.052 Uiso 1 1 calc R
C3 C 0.1271(6) 0.0898(5) 0.0076(3) 0.0358(11) Uani 1 1 d .
C4 C 0.2591(5) 0.0493(5) 0.0418(3) 0.0353(11) Uani 1 1 d .
H4 H 0.2953 -0.0401 0.0658 0.042 Uiso 1 1 calc R
C5 C 0.3359(5) 0.1445(4) 0.0394(3) 0.0293(10) Uani 1 1 d .
H5 H 0.4226 0.1188 0.0642 0.035 Uiso 1 1 calc R
C6 C 0.6213(4) 0.3588(4) 0.1306(3) 0.0198(8) Uani 1 1 d .
C7 C 0.6629(4) 0.2780(4) 0.2142(3) 0.0216(8) Uani 1 1 d .
C8 C 0.7031(5) 0.3377(4) 0.2818(3) 0.0279(9) Uani 1 1 d .
H8 H 0.7162 0.4251 0.2716 0.033 Uiso 1 1 calc R
C9 C 0.7237(5) 0.2668(4) 0.3647(3) 0.0287(9) Uani 1 1 d .
H9 H 0.7480 0.3088 0.4101 0.034 Uiso 1 1 calc R
C10 C 0.7089(4) 0.1345(4) 0.3812(3) 0.0220(8) Uani 1 1 d .
C11 C 0.6743(4) 0.0754(4) 0.3107(3) 0.0237(9) Uani 1 1 d .
H11 H 0.6665 -0.0142 0.3192 0.028 Uiso 1 1 calc R
C12 C 0.6512(4) 0.1446(4) 0.2292(3) 0.0225(8) Uani 1 1 d .
H12 H 0.6275 0.1020 0.1837 0.027 Uiso 1 1 calc R
C13 C 0.7204(4) 0.0589(4) 0.4711(3) 0.0224(8) Uani 1 1 d .
C14 C 0.6237(4) 0.1281(4) 0.5564(3) 0.0228(8) Uani 1 1 d .
H14 H 0.5621 0.2219 0.5556 0.027 Uiso 1 1 calc R
C15 C 0.6186(4) 0.0587(4) 0.6421(3) 0.0209(8) Uani 1 1 d .
C16 C 0.7099(5) -0.0828(4) 0.6432(3) 0.0227(8) Uani 1 1 d .
C17 C 0.8054(4) -0.1510(4) 0.5592(3) 0.0214(8) Uani 1 1 d .
H17 H 0.8653 -0.2454 0.5600 0.026 Uiso 1 1 calc R
C18 C 0.8134(4) -0.0805(4) 0.4727(3) 0.0217(8) Uani 1 1 d .
C19 C 0.9289(4) -0.1531(4) 0.3865(3) 0.0197(8) Uani 1 1 d .
C20 C 1.0396(4) -0.0940(4) 0.3358(3) 0.0246(9) Uani 1 1 d .
H20 H 1.0381 -0.0085 0.3561 0.029 Uiso 1 1 calc R
C21 C 1.1511(4) -0.1598(4) 0.2561(3) 0.0233(9) Uani 1 1 d .
H21 H 1.2268 -0.1208 0.2252 0.028 Uiso 1 1 calc R
C22 C 1.1510(4) -0.2848(4) 0.2214(3) 0.0207(8) Uani 1 1 d .
C23 C 1.0391(5) -0.3429(4) 0.2705(3) 0.0237(9) Uani 1 1 d .
H23 H 1.0369 -0.4255 0.2478 0.028 Uiso 1 1 calc R
C24 C 0.9309(5) -0.2798(4) 0.3525(3) 0.0248(9) Uani 1 1 d .
H24 H 0.8590 -0.3217 0.3854 0.030 Uiso 1 1 calc R
C25 C 1.2742(4) -0.3560(4) 0.1359(3) 0.0190(8) Uani 1 1 d .
C26 C 0.7805(6) -0.2899(4) 0.7304(3) 0.0375(11) Uani 1 1 d .
H26A H 0.7665 -0.3215 0.7945 0.056 Uiso 1 1 calc R
H26B H 0.8898 -0.3092 0.7016 0.056 Uiso 1 1 calc R
H26C H 0.7393 -0.3385 0.6956 0.056 Uiso 1 1 calc R
C27 C 0.4495(5) 0.2659(4) 0.7302(3) 0.0325(10) Uani 1 1 d .
H27A H 0.3907 0.2959 0.7938 0.049 Uiso 1 1 calc R
H27B H 0.3798 0.2873 0.6896 0.049 Uiso 1 1 calc R
H27C H 0.5240 0.3140 0.7088 0.049 Uiso 1 1 calc R
N1 N 0.2898(3) 0.2727(3) 0.0026(2) 0.0175(7) Uani 1 1 d .
N2 N 0.0581(4) -0.0238(4) 0.0127(3) 0.0431(10) Uani 1 1 d .
O1 O 0.6669(3) 0.4624(3) 0.10587(18) 0.0232(6) Uani 1 1 d .
O2 O 0.5386(3) 0.3192(3) 0.09100(19) 0.0257(6) Uani 1 1 d .
O3 O 1.2554(3) -0.4553(3) 0.09947(18) 0.0256(6) Uani 1 1 d .
O4 O 1.3892(3) -0.3128(3) 0.10736(19) 0.0264(6) Uani 1 1 d .
O5 O 0.5298(3) 0.1178(3) 0.72774(18) 0.0246(6) Uani 1 1 d .
O6 O 0.7000(3) -0.1422(3) 0.72967(19) 0.0278(6) Uani 1 1 d .
Zn1 Zn 0.41299(5) 0.40701(4) -0.00481(3) 0.01603(15) Uani 1 1 d .
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
N1 C1 C2 122.7(4) . .
C3 C2 C1 118.9(4) . .
C2 C3 C4 119.3(4) . .
C2 C3 N2 127.9(4) . .
C4 C3 N2 112.9(4) . .
C3 C4 C5 118.6(4) . .
N1 C5 C4 122.4(4) . .
O1 C6 O2 124.9(3) . .
O1 C6 C7 118.6(3) . .
O2 C6 C7 116.5(3) . .
C12 C7 C8 118.8(4) . .
C12 C7 C6 120.1(3) . .
C8 C7 C6 120.9(3) . .
C9 C8 C7 120.0(4) . .
C8 C9 C10 121.5(4) . .
C11 C10 C9 117.1(4) . .
C11 C10 C13 119.6(4) . .
C9 C10 C13 123.2(4) . .
C12 C11 C10 122.2(4) . .
C11 C12 C7 120.3(4) . .
C18 C13 C14 119.3(4) . .
C18 C13 C10 122.0(4) . .
C14 C13 C10 118.4(3) . .
C15 C14 C13 121.2(4) . .
O5 C15 C14 125.0(4) . .
O5 C15 C16 115.6(3) . .
C14 C15 C16 119.4(3) . .
O6 C16 C17 124.7(4) . .
O6 C16 C15 115.8(3) . .
C17 C16 C15 119.5(3) . .
C16 C17 C18 121.3(4) . .
C13 C18 C17 119.3(4) . .
C13 C18 C19 121.2(3) . .
C17 C18 C19 119.4(3) . .
C20 C19 C24 118.1(3) . .
C20 C19 C18 119.6(3) . .
C24 C19 C18 122.4(3) . .
C21 C20 C19 121.3(4) . .
C20 C21 C22 120.4(4) . .
C23 C22 C21 118.6(4) . .
C23 C22 C25 121.7(3) . .
C21 C22 C25 119.7(3) . .
C24 C23 C22 121.0(4) . .
C23 C24 C19 120.5(4) . .
O3 C25 O4 125.6(3) . .
O3 C25 C22 116.9(3) . .
O4 C25 C22 117.5(3) . .
C1 N1 C5 118.2(3) . .
C1 N1 Zn1 120.8(3) . .
C5 N1 Zn1 121.0(3) . .
N2 N2 C3 107.5(5) 2 .
C6 O1 Zn1 120.0(2) . 2_665
C6 O2 Zn1 133.9(3) . .
C25 O3 Zn1 127.4(2) . 1_645
C25 O4 Zn1 125.7(2) . 2_755
C15 O5 C27 116.7(3) . .
C16 O6 C26 116.0(3) . .
O1 Zn1 O2 160.33(11) 2_665 .
O1 Zn1 O4 87.53(11) 2_665 2_755
O2 Zn1 O4 87.09(12) . 2_755
O1 Zn1 O3 90.83(11) 2_665 1_465
O2 Zn1 O3 88.12(12) . 1_465
O4 Zn1 O3 160.92(11) 2_755 1_465
O1 Zn1 N1 99.27(12) 2_665 .
O2 Zn1 N1 100.35(12) . .
O4 Zn1 N1 101.89(12) 2_755 .
O3 Zn1 N1 97.13(12) 1_465 .
O1 Zn1 Zn1 85.72(8) 2_665 2_665
O2 Zn1 Zn1 74.76(8) . 2_665
O4 Zn1 Zn1 81.18(9) 2_755 2_665
O3 Zn1 Zn1 79.75(9) 1_465 2_665
N1 Zn1 Zn1 174.20(9) . 2_665
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.341(5) .
C1 C2 1.374(6) .
C2 C3 1.374(7) .
C3 C4 1.384(7) .
C3 N2 1.489(6) .
C4 C5 1.382(6) .
C5 N1 1.340(5) .
C6 O1 1.258(4) .
C6 O2 1.261(5) .
C6 C7 1.487(5) .
C7 C12 1.388(5) .
C7 C8 1.391(6) .
C8 C9 1.389(6) .
C9 C10 1.390(5) .
C10 C11 1.389(5) .
C10 C13 1.486(5) .
C11 C12 1.370(5) .
C13 C18 1.386(5) .
C13 C14 1.405(5) .
C14 C15 1.390(5) .
C15 O5 1.360(4) .
C15 C16 1.398(6) .
C16 O6 1.357(4) .
C16 C17 1.385(5) .
C17 C18 1.405(5) .
C18 C19 1.478(5) .
C19 C20 1.397(5) .
C19 C24 1.401(5) .
C20 C21 1.378(5) .
C21 C22 1.397(5) .
C22 C23 1.391(5) .
C22 C25 1.493(5) .
C23 C24 1.383(5) .
C25 O3 1.256(4) .
C25 O4 1.263(4) .
C26 O6 1.427(5) .
C27 O5 1.427(5) .
N1 Zn1 2.047(3) .
N2 N2 1.183(7) 2
O1 Zn1 2.033(3) 2_665
O2 Zn1 2.034(3) .
O3 Zn1 2.045(3) 1_645
O4 Zn1 2.039(3) 2_755
Zn1 O1 2.033(3) 2_665
Zn1 O4 2.039(3) 2_755
Zn1 O3 2.045(3) 1_465
Zn1 Zn1 2.9167(13) 2_665
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 -0.011 0.500 0.500 116 6 ' '
2 0.021 0.604 0.833 7 0 ' '
3 0.979 0.396 0.167 7 0 ' '
