#------------------------------------------------------------------------------
#$Date: 2016-10-27 15:26:09 +0300 (Thu, 27 Oct 2016) $
#$Revision: 187625 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/18/7221869.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_7221869
loop_
_publ_author_name
'Prasad, Komal'
'Haldar, Ritesh'
'Maji, Tapas Kumar'
_publ_section_title
;
 Rational design of a pyrene based luminescent porous supramolecular
 framework: excimer emission and energy transfer
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C5RA14267A
_journal_year                    2015
_chemical_formula_sum            'C50 H34 N2 O10 Zn'
_chemical_formula_weight         888.16
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2014-02-19 deposited with the CCDC.
2015-08-24 downloaded from the CCDC.
;
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 90.170(5)
_cell_angle_gamma                90.000(5)
_cell_formula_units_Z            4
_cell_length_a                   30.904(5)
_cell_length_b                   16.245(5)
_cell_length_c                   8.387(5)
_cell_measurement_temperature    293(2)
_cell_volume                     4211(3)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker,2000)'
_computing_data_reduction        'SAINT (Bruker,2000)'
_computing_molecular_graphics    'Mercury 1.4.1'
_computing_publication_material  'PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR-92 (Altomare et al. 1994)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.970
_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  0.0896
_diffrn_reflns_av_sigmaI/netI    0.0949
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            24178
_diffrn_reflns_theta_full        28.38
_diffrn_reflns_theta_max         28.38
_diffrn_reflns_theta_min         2.64
_exptl_absorpt_coefficient_mu    0.648
_exptl_absorpt_correction_T_max  0.9683
_exptl_absorpt_correction_T_min  0.8813
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.401
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rectangular
_exptl_crystal_F_000             1832
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.928
_refine_diff_density_min         -0.381
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.853
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     294
_refine_ls_number_reflns         5111
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.853
_refine_ls_R_factor_all          0.1156
_refine_ls_R_factor_gt           0.0571
_refine_ls_shift/su_max          0.018
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0917P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1479
_refine_ls_wR_factor_ref         0.1680
_reflns_number_gt                2529
_reflns_number_total             5111
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            c5ra14267a2.cif
_cod_data_source_block           compound2
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7221869
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
_atom_site_attached_hydrogens
C1 C 0.06139(12) 0.2714(2) 0.3849(4) 0.0540(9) Uani 1 1 d . 0
C2 C 0.09317(11) 0.3068(2) 0.5052(4) 0.0537(8) Uani 1 1 d . 0
H2A H 0.0822 0.3593 0.5425 0.064 Uiso 1 1 calc R 0
H2B H 0.0947 0.2701 0.5962 0.064 Uiso 1 1 calc R 0
C3 C 0.13839(11) 0.3196(2) 0.4410(4) 0.0535(8) Uani 1 1 d . 0
H3A H 0.1370 0.3580 0.3527 0.064 Uiso 1 1 calc R 0
H3B H 0.1560 0.3445 0.5238 0.064 Uiso 1 1 calc R 0
C4 C 0.16050(11) 0.24183(19) 0.3848(4) 0.0452(7) Uani 1 1 d . 0
C5 C 0.20462(10) 0.24801(18) 0.3133(3) 0.0416(7) Uani 1 1 d . 0
C6 C 0.27230(10) 0.32415(18) 0.3029(4) 0.0444(8) Uani 1 1 d . 0
H6 H 0.2880 0.3707 0.3316 0.053 Uiso 1 1 calc R 0
C7 C 0.22957(11) 0.31696(18) 0.3494(4) 0.0440(7) Uani 1 1 d . 0
H7 H 0.2170 0.3597 0.4068 0.053 Uiso 1 1 calc R 0
C8 C 0.29192(10) 0.26302(18) 0.2144(3) 0.0406(7) Uani 1 1 d . 0
C9 C 0.26672(10) 0.19347(17) 0.1673(3) 0.0391(7) Uani 1 1 d . 0
C10 C 0.28648(10) 0.13215(18) 0.0693(3) 0.0418(7) Uani 1 1 d . 0
C11 C 0.26152(10) 0.06366(18) 0.0150(3) 0.0430(7) Uani 1 1 d . 0
C12 C 0.21749(11) 0.05902(18) 0.0605(4) 0.0465(8) Uani 1 1 d . 0
H12 H 0.2008 0.0157 0.0219 0.056 Uiso 1 1 calc R 0
C13 C 0.19885(10) 0.11474(18) 0.1573(4) 0.0434(7) Uani 1 1 d . 0
H13 H 0.1701 0.1077 0.1871 0.052 Uiso 1 1 calc R 0
C14 C 0.28124(13) 0.00494(19) -0.0841(4) 0.0522(9) Uani 1 1 d . 0
H14 H 0.2651 -0.0390 -0.1232 0.063 Uiso 1 1 calc R 0
C15 C 0.32454(13) 0.0119(2) -0.1240(4) 0.0583(9) Uani 1 1 d . 0
H15 H 0.3371 -0.0272 -0.1902 0.070 Uiso 1 1 calc R 0
C16 C 0.34923(12) 0.0763(2) -0.0666(4) 0.0545(9) Uani 1 1 d . 0
H16 H 0.3785 0.0787 -0.0912 0.065 Uiso 1 1 calc R 0
C17 C 0.33101(11) 0.13768(19) 0.0271(4) 0.0458(8) Uani 1 1 d . 0
C18 C 0.35555(11) 0.2077(2) 0.0813(4) 0.0500(8) Uani 1 1 d . 0
H18 H 0.3847 0.2120 0.0557 0.060 Uiso 1 1 calc R 0
C19 C 0.33670(11) 0.2667(2) 0.1682(4) 0.0487(8) Uani 1 1 d . 0
H19 H 0.3532 0.3118 0.1999 0.058 Uiso 1 1 calc R 0
C20 C -0.07267(11) 0.0969(3) 0.4190(4) 0.0616(10) Uani 1 1 d . 0
H20 H -0.0840 0.1486 0.4414 0.074 Uiso 1 1 calc R 0
C021 C 0.22283(9) 0.18576(17) 0.2161(3) 0.0381(7) Uani 1 1 d . 0
C21 C -0.09381(12) 0.0271(3) 0.4756(5) 0.0695(11) Uani 1 1 d . 0
H21 H -0.1191 0.0319 0.5348 0.083 Uiso 1 1 calc R 0
C22 C -0.07665(13) -0.0486(3) 0.4425(5) 0.0683(11) Uani 1 1 d . 0
H22 H -0.0902 -0.0959 0.4799 0.082 Uiso 1 1 calc R 0
C23 C -0.03941(12) -0.0546(3) 0.3539(4) 0.0601(9) Uani 1 1 d . 0
H23 H -0.0274 -0.1058 0.3310 0.072 Uiso 1 1 calc R 0
C24 C -0.02008(10) 0.0170(2) 0.2994(4) 0.0489(8) Uani 1 1 d . 0
N1 N -0.03653(8) 0.09102(18) 0.3331(3) 0.0506(7) Uani 1 1 d . 0
O1 O 0.02833(8) 0.23401(16) 0.4436(3) 0.0615(7) Uani 1 1 d . 0
O2 O 0.06643(9) 0.27828(18) 0.2407(3) 0.0705(7) Uani 1 1 d . 0
O1W O 0.0266(3) 0.2569(6) 0.8013(8) 0.121(3) Uani 0.50 1 d P 2
O3 O 0.14289(8) 0.17530(14) 0.4060(3) 0.0610(7) Uani 1 1 d . 0
O2W O 0.0334(3) 0.4375(6) 1.1198(12) 0.151(4) Uani 0.50 1 d P 2
Zn1 Zn 0.0000 0.19056(4) 0.2500 0.0540(2) Uani 1 2 d S 0
O3W O 0.0517(4) 0.4535(12) 0.8417(19) 0.452(10) Uani 1 1 d . 2
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
O2 C1 O1 121.6(3) . .
O2 C1 C2 122.5(4) . .
O1 C1 C2 115.9(3) . .
O2 C1 Zn1 73.0(2) . .
O1 C1 Zn1 48.78(16) . .
C2 C1 Zn1 164.1(3) . .
C3 C2 C1 114.3(3) . .
C4 C3 C2 114.5(3) . .
O3 C4 C5 121.6(3) . .
O3 C4 C3 119.4(3) . .
C5 C4 C3 118.9(3) . .
C7 C5 C021 118.6(3) . .
C7 C5 C4 118.2(3) . .
C021 C5 C4 123.2(3) . .
C8 C6 C7 120.8(3) . .
C6 C7 C5 122.4(3) . .
C6 C8 C9 118.5(3) . .
C6 C8 C19 122.6(3) . .
C9 C8 C19 118.9(3) . .
C021 C9 C8 120.6(3) . .
C021 C9 C10 120.9(3) . .
C8 C9 C10 118.5(3) . .
C17 C10 C11 119.4(3) . .
C17 C10 C9 120.9(3) . .
C11 C10 C9 119.7(3) . .
C14 C11 C12 122.8(3) . .
C14 C11 C10 118.9(3) . .
C12 C11 C10 118.3(3) . .
C13 C12 C11 122.7(3) . .
C12 C13 C021 121.2(3) . .
C15 C14 C11 120.5(3) . .
C16 C15 C14 120.8(3) . .
C15 C16 C17 121.1(3) . .
C16 C17 C10 119.2(3) . .
C16 C17 C18 122.1(3) . .
C10 C17 C18 118.7(3) . .
C19 C18 C17 120.5(3) . .
C18 C19 C8 122.5(3) . .
N1 C20 C21 121.4(4) . .
C5 C021 C9 118.9(3) . .
C5 C021 C13 123.9(3) . .
C9 C021 C13 117.2(3) . .
C22 C21 C20 118.7(4) . .
C21 C22 C23 120.0(4) . .
C22 C23 C24 118.7(4) . .
N1 C24 C23 121.4(3) . .
N1 C24 C24 115.75(19) . 2
C23 C24 C24 122.8(2) . 2
C20 N1 C24 119.9(3) . .
C20 N1 Zn1 125.3(3) . .
C24 N1 Zn1 114.8(2) . .
C1 O1 Zn1 101.8(2) . .
O1 Zn1 O1 138.08(16) . 2
O1 Zn1 N1 108.18(10) . 2
O1 Zn1 N1 103.94(11) 2 2
O1 Zn1 N1 103.94(11) . .
O1 Zn1 N1 108.18(10) 2 .
N1 Zn1 N1 78.81(16) 2 .
O1 Zn1 C1 29.40(11) . .
O1 Zn1 C1 120.34(11) 2 .
N1 Zn1 C1 98.25(10) 2 .
N1 Zn1 C1 130.33(11) . .
O1 Zn1 C1 120.34(11) . 2
O1 Zn1 C1 29.40(11) 2 2
N1 Zn1 C1 130.33(11) 2 2
N1 Zn1 C1 98.25(10) . 2
C1 Zn1 C1 118.46(15) . 2
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O2 1.225(4) .
C1 O1 1.288(5) .
C1 C2 1.519(5) .
C1 Zn1 2.567(4) .
C2 C3 1.513(5) .
C3 C4 1.512(5) .
C4 O3 1.223(4) .
C4 C5 1.495(5) .
C5 C7 1.393(4) .
C5 C021 1.416(4) .
C6 C8 1.381(5) .
C6 C7 1.383(5) .
C8 C9 1.427(4) .
C8 C19 1.439(5) .
C9 C021 1.423(4) .
C9 C10 1.430(4) .
C10 C17 1.424(4) .
C10 C11 1.427(4) .
C11 C14 1.405(5) .
C11 C12 1.416(4) .
C12 C13 1.346(4) .
C13 C021 1.457(4) .
C14 C15 1.385(5) .
C15 C16 1.380(5) .
C16 C17 1.390(5) .
C17 C18 1.441(5) .
C18 C19 1.339(5) .
C20 N1 1.334(5) .
C20 C21 1.392(5) .
C21 C22 1.368(6) .
C22 C23 1.375(6) .
C23 C24 1.386(5) .
C24 N1 1.336(4) .
C24 C24 1.494(7) 2
N1 Zn1 2.093(3) .
O1 Zn1 1.973(3) .
Zn1 O1 1.973(3) 2
Zn1 N1 2.093(3) 2
Zn1 C1 2.567(4) 2
