#------------------------------------------------------------------------------
#$Date: 2015-05-09 12:06:23 +0300 (Sat, 09 May 2015) $
#$Revision: 136005 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/04/7220421.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_7220421
loop_
_publ_author_name
'Liu, Dong'
'Ge, Yu'
'Li, Ni-Ya'
'Ma, Wei'
'Tang, Xiaoyan'
_publ_section_title
;
 Coordination assemblies of Zn(NO3)2 with 4-pyr-poly-2-ene and
 polycarboxylates: structural diversification and photoluminescence
 properties
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C5RA07371E
_journal_year                    2015
_chemical_formula_moiety         'C23 H18 N2 O4 Zn, 2(H2 O)'
_chemical_formula_sum            'C23 H22 N2 O6 Zn'
_chemical_formula_weight         487.82
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           57
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2c 2b'
_symmetry_space_group_name_H-M   'P b c m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2014-12-11 deposited with the CCDC.
2015-05-07 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.8174(12)
_cell_length_b                   23.023(5)
_cell_length_c                   20.386(4)
_cell_measurement_temperature    223(2)
_cell_volume                     2730.4(10)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    Diamond
_computing_publication_material  'SHELXTL and PLATON (Spek, 2009)'
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0464
_diffrn_reflns_av_sigmaI/netI    0.0397
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            9805
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         3.48
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.934
_exptl_absorpt_correction_T_max  0.8353
_exptl_absorpt_correction_T_min  0.8070
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs, (Sheldrick 2001)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.187
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1008
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.836
_refine_diff_density_min         -0.876
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.166
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     160
_refine_ls_number_reflns         2449
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.166
_refine_ls_R_factor_all          0.0923
_refine_ls_R_factor_gt           0.0722
_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)+(0.0669P)²+8.7288P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1749
_refine_ls_wR_factor_ref         0.1865
_reflns_number_gt                1924
_reflns_number_total             2449
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ra07371e2.cif
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/usr/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 3271 2015-04-21 07:52:19Z andrius 
;
_cod_database_code               7220421
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x, -y+1/2, -z'
'-x, -y, -z'
'x, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-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 1.42662(15) 0.2500 1.0000 0.0302(3) Uani 1 2 d S
N1 N 1.2104(8) 0.31913(17) 0.98923(19) 0.0327(10) Uani 1 1 d .
O1 O 1.6279(6) 0.26182(16) 0.92357(16) 0.0388(9) Uani 1 1 d .
O2 O 1.3962(13) 0.2040(4) 0.8720(2) 0.151(4) Uani 1 1 d .
C1 C 1.2446(10) 0.3606(2) 0.9441(2) 0.0368(12) Uani 1 1 d .
H1 H 1.3741 0.3578 0.9167 0.044 Uiso 1 1 calc R
C2 C 1.0995(11) 0.4070(2) 0.9360(3) 0.0444(14) Uani 1 1 d .
H2 H 1.1295 0.4348 0.9034 0.053 Uiso 1 1 calc R
C3 C 0.9086(10) 0.4128(2) 0.9760(3) 0.0393(13) Uani 1 1 d .
C4 C 0.8734(11) 0.3701(3) 1.0222(3) 0.0473(15) Uani 1 1 d .
H4 H 0.7450 0.3720 1.0501 0.057 Uiso 1 1 calc R
C5 C 1.0266(9) 0.3245(2) 1.0275(3) 0.0409(13) Uani 1 1 d .
H5 H 0.9996 0.2960 1.0596 0.049 Uiso 1 1 calc R
C6 C 0.7557(11) 0.4634(2) 0.9689(4) 0.0537(16) Uani 1 1 d .
H6 H 0.7911 0.4900 0.9354 0.064 Uiso 1 1 calc R
C7 C 0.5721(11) 0.4748(3) 1.0055(3) 0.0521(16) Uani 1 1 d .
H7 H 0.5345 0.4493 1.0399 0.062 Uiso 1 1 calc R
C8 C 1.5688(17) 0.2369(4) 0.7500 0.050(2) Uani 1 2 d S
H8 H 1.4441 0.2109 0.7500 0.060 Uiso 1 2 calc SR
C9 C 1.6606(11) 0.2560(2) 0.8090(2) 0.0420(13) Uani 1 1 d .
C10 C 1.8500(10) 0.2927(2) 0.8085(2) 0.0422(14) Uani 1 1 d .
H10 H 1.9147 0.3049 0.8485 0.051 Uiso 1 1 calc R
C11 C 1.9451(15) 0.3118(4) 0.7500 0.046(2) Uani 1 2 d S
C12 C 2.1485(19) 0.3536(4) 0.7500 0.066(3) Uani 1 2 d S
H12A H 2.1987 0.3603 0.7053 0.099 Uiso 0.50 1 calc PR
H12B H 2.2737 0.3369 0.7751 0.099 Uiso 0.50 1 calc PR
H12C H 2.1024 0.3902 0.7696 0.099 Uiso 0.50 1 calc PR
C13 C 1.5513(11) 0.2385(3) 0.8724(3) 0.0528(17) Uani 1 1 d .
O3 O 0.888(3) 0.0304(5) 0.6743(6) 0.125(6) Uani 0.50 1 d P
H1W H 0.9282 0.0642 0.6865 0.187 Uiso 0.50 1 d PR
H2W H 0.9960 0.0123 0.6935 0.187 Uiso 0.50 1 d PR
O4 O 1.363(5) 0.0927(6) 0.8213(7) 0.245(16) Uani 0.50 1 d P
H3W H 1.5043 0.0831 0.8208 0.368 Uiso 0.50 1 d PR
H4W H 1.3315 0.0981 0.8615 0.368 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 O1 107.0(2) 4_557 .
O1 Zn1 N1 124.04(15) 4_557 .
O1 Zn1 N1 100.01(16) . .
O1 Zn1 N1 100.00(16) 4_557 4_557
O1 Zn1 N1 124.04(15) . 4_557
N1 Zn1 N1 103.9(2) . 4_557
C5 N1 C1 117.1(5) . .
C5 N1 Zn1 120.4(3) . .
C1 N1 Zn1 122.5(4) . .
C13 O1 Zn1 112.8(4) . .
N1 C1 C2 123.0(5) . .
N1 C1 H1 118.5 . .
C2 C1 H1 118.5 . .
C1 C2 C3 119.9(5) . .
C1 C2 H2 120.0 . .
C3 C2 H2 120.0 . .
C4 C3 C2 117.0(5) . .
C4 C3 C6 122.9(6) . .
C2 C3 C6 120.2(6) . .
C3 C4 C5 120.0(6) . .
C3 C4 H4 120.0 . .
C5 C4 H4 120.0 . .
N1 C5 C4 123.0(5) . .
N1 C5 H5 118.5 . .
C4 C5 H5 118.5 . .
C7 C6 C3 125.9(6) . .
C7 C6 H6 117.0 . .
C3 C6 H6 117.0 . .
C6 C7 C7 122.4(8) . 5_667
C6 C7 H7 118.8 . .
C7 C7 H7 118.8 5_667 .
C9 C8 C9 120.2(8) . 6_557
C9 C8 H8 119.9 . .
C9 C8 H8 119.9 6_557 .
C8 C9 C10 119.5(5) . .
C8 C9 C13 120.0(6) . .
C10 C9 C13 120.4(5) . .
C11 C10 C9 121.0(5) . .
C11 C10 H10 119.5 . .
C9 C10 H10 119.5 . .
C10 C11 C10 118.8(7) . 6_557
C10 C11 C12 120.6(4) . .
C10 C11 C12 120.6(4) 6_557 .
C11 C12 H12A 109.5 . .
C11 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
C11 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
O2 C13 O1 123.7(6) . .
O2 C13 C9 119.4(6) . .
O1 C13 C9 116.9(5) . .
H1W O3 H2W 96.3 . .
H3W O4 H4W 105.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O1 1.968(4) 4_557
Zn1 O1 1.968(4) .
Zn1 N1 2.041(4) .
Zn1 N1 2.041(4) 4_557
N1 C5 1.329(7) .
N1 C1 1.341(6) .
O1 C13 1.254(7) .
O2 C13 1.203(8) .
C1 C2 1.370(8) .
C1 H1 0.9400 .
C2 C3 1.384(8) .
C2 H2 0.9400 .
C3 C4 1.376(8) .
C3 C6 1.473(8) .
C4 C5 1.381(8) .
C4 H4 0.9400 .
C5 H5 0.9400 .
C6 C7 1.330(9) .
C6 H6 0.9400 .
C7 C7 1.449(12) 5_667
C7 H7 0.9400 .
C8 C9 1.388(7) .
C8 C9 1.388(7) 6_557
C8 H8 0.9400 .
C9 C10 1.390(8) .
C9 C13 1.496(8) .
C10 C11 1.387(7) .
C10 H10 0.9400 .
C11 C10 1.387(7) 6_557
C11 C12 1.525(12) .
C12 H12A 0.9700 .
C12 H12B 0.9700 .
C12 H12C 0.9700 .
O3 H1W 0.8501 .
O3 H2W 0.8499 .
O4 H3W 0.8500 .
O4 H4W 0.8501 .
