#------------------------------------------------------------------------------
#$Date: 2016-03-24 03:29:33 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179633 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/97/4509778.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_4509778
loop_
_publ_author_name
'Ma, Lu-Fang'
'Wang, Li-Ya'
'Hu, Jiang-Liang'
'Wang, Yao-Yu'
'Yang, Guo-Ping'
_publ_section_title
;
 Syntheses, Structures, and Photoluminescence of a Series of
 d10Coordination Polymers with R-Isophthalate (R = −OH,
 −CH3, and −C(CH3)3)
;
_journal_issue                   12
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              5334
_journal_paper_doi               10.1021/cg900825y
_journal_volume                  9
_journal_year                    2009
_chemical_formula_sum            'C21 H18 N2 O4 Zn'
_chemical_formula_weight         427.74
_chemical_name_systematic
;

 ?

;
_space_group_IT_number           52
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2a 2bc'
_symmetry_space_group_name_H-M   'P n n a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.0324(10)
_cell_length_b                   16.1448(18)
_cell_length_c                   14.7914(17)
_cell_measurement_reflns_used    4649
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      25.45
_cell_measurement_theta_min      2.52
_cell_volume                     2157.0(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0220
_diffrn_reflns_av_sigmaI/netI    0.0147
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            12820
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.52
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.165
_exptl_absorpt_correction_T_max  0.6529
_exptl_absorpt_correction_T_min  0.5991
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.317
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             880
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.874
_refine_diff_density_min         -0.244
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     130
_refine_ls_number_reflns         2015
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0443
_refine_ls_R_factor_gt           0.0351
_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)+(0.0557P)²+2.1162P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1096
_refine_ls_wR_factor_ref         0.1163
_reflns_number_gt                1638
_reflns_number_total             2015
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg900825ysup4.cif
_cod_data_source_block           aa
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      Pnna
_cod_database_code               4509778
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z'
'-x+1/2, y+1/2, -z+1/2'
'x, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z'
'x-1/2, -y-1/2, z-1/2'
'-x, 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 0.08952(5) 0.7500 0.2500 0.03979(19) Uani 1 2 d S
O1 O 0.0005(3) 0.67111(13) 0.33321(16) 0.0585(6) Uani 1 1 d .
O2 O -0.0881(3) 0.6258(2) 0.20382(19) 0.0847(9) Uani 1 1 d .
N1 N 0.2421(3) 0.69254(14) 0.16663(15) 0.0448(6) Uani 1 1 d .
C1 C -0.2500 0.5000 0.2923(3) 0.0459(9) Uani 1 2 d S
H1 H -0.2500 0.5000 0.2294 0.055 Uiso 1 2 calc SR
C2 C -0.1676(3) 0.55833(17) 0.3383(2) 0.0439(7) Uani 1 1 d .
C3 C -0.1678(3) 0.55797(18) 0.4328(2) 0.0480(7) Uani 1 1 d .
H3 H -0.1122 0.5971 0.4640 0.058 Uiso 1 1 calc R
C4 C -0.2500 0.5000 0.4808(3) 0.0497(10) Uani 1 2 d S
C5 C -0.0807(3) 0.6225(2) 0.2870(3) 0.0506(7) Uani 1 1 d .
C6 C -0.2500 0.5000 0.5829(3) 0.0745(15) Uani 1 2 d S
H6A H -0.3283 0.5350 0.6046 0.112 Uiso 0.50 1 calc PR
H6B H -0.1567 0.5204 0.6046 0.112 Uiso 0.50 1 calc PR
H6C H -0.2650 0.4446 0.6046 0.112 Uiso 0.50 1 calc PR
C7 C 0.3168(5) 0.6296(2) 0.2011(2) 0.0719(11) Uani 1 1 d .
H7 H 0.3032 0.6172 0.2619 0.086 Uiso 1 1 calc R
C8 C 0.4136(4) 0.5812(2) 0.1521(3) 0.0740(12) Uani 1 1 d .
H8 H 0.4634 0.5376 0.1797 0.089 Uiso 1 1 calc R
C9 C 0.4358(3) 0.59817(19) 0.0623(2) 0.0516(8) Uani 1 1 d .
C10 C 0.3596(4) 0.66423(19) 0.0259(2) 0.0532(8) Uani 1 1 d .
H10 H 0.3724 0.6783 -0.0346 0.064 Uiso 1 1 calc R
C11 C 0.2644(4) 0.70931(18) 0.07927(19) 0.0475(7) Uani 1 1 d .
H11 H 0.2135 0.7534 0.0534 0.057 Uiso 1 1 calc R
C12 C 0.5344(4) 0.54330(18) 0.0065(3) 0.0653(10) Uani 1 1 d .
H12A H 0.6297 0.5378 0.0361 0.078 Uiso 1 1 calc R
H12B H 0.5506 0.5686 -0.0521 0.078 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
O1 Zn1 O1 131.16(14) 4_565 .
O1 Zn1 N1 111.03(9) 4_565 4_565
O1 Zn1 N1 101.06(9) . 4_565
O1 Zn1 N1 101.06(9) 4_565 .
O1 Zn1 N1 111.03(9) . .
N1 Zn1 N1 96.48(14) 4_565 .
C5 O1 Zn1 107.6(2) . .
C7 N1 C11 116.8(3) . .
C7 N1 Zn1 117.1(2) . .
C11 N1 Zn1 125.9(2) . .
C2 C1 C2 120.9(4) . 2_465
C2 C1 H1 119.6 . .
C2 C1 H1 119.6 2_465 .
C1 C2 C3 119.3(3) . .
C1 C2 C5 120.1(3) . .
C3 C2 C5 120.6(3) . .
C4 C3 C2 121.0(3) . .
C4 C3 H3 119.5 . .
C2 C3 H3 119.5 . .
C3 C4 C3 118.5(4) 2_465 .
C3 C4 C6 120.74(19) 2_465 .
C3 C4 C6 120.73(19) . .
O2 C5 O1 122.7(3) . .
O2 C5 C2 120.3(3) . .
O1 C5 C2 117.0(3) . .
C4 C6 H6A 109.5 . .
C4 C6 H6B 109.5 . .
H6A C6 H6B 109.5 . .
C4 C6 H6C 109.5 . .
H6A C6 H6C 109.5 . .
H6B C6 H6C 109.5 . .
N1 C7 C8 123.8(3) . .
N1 C7 H7 118.1 . .
C8 C7 H7 118.1 . .
C9 C8 C7 119.3(3) . .
C9 C8 H8 120.3 . .
C7 C8 H8 120.3 . .
C8 C9 C10 117.3(3) . .
C8 C9 C12 120.1(3) . .
C10 C9 C12 122.6(3) . .
C11 C10 C9 119.9(3) . .
C11 C10 H10 120.1 . .
C9 C10 H10 120.1 . .
N1 C11 C10 122.9(3) . .
N1 C11 H11 118.6 . .
C10 C11 H11 118.6 . .
C9 C12 C12 111.3(3) . 5_665
C9 C12 H12A 109.4 . .
C12 C12 H12A 109.4 5_665 .
C9 C12 H12B 109.4 . .
C12 C12 H12B 109.4 5_665 .
H12A C12 H12B 108.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O1 1.945(2) 4_565
Zn1 O1 1.945(2) .
Zn1 N1 2.069(2) 4_565
Zn1 N1 2.069(2) .
O1 C5 1.274(4) .
O2 C5 1.233(5) .
N1 C7 1.323(4) .
N1 C11 1.336(4) .
C1 C2 1.380(3) .
C1 C2 1.380(3) 2_465
C1 H1 0.9300 .
C2 C3 1.397(4) .
C2 C5 1.505(4) .
C3 C4 1.390(4) .
C3 H3 0.9300 .
C4 C3 1.390(4) 2_465
C4 C6 1.511(6) .
C6 H6A 0.9600 .
C6 H6B 0.9600 .
C6 H6C 0.9600 .
C7 C8 1.378(5) .
C7 H7 0.9300 .
C8 C9 1.371(5) .
C8 H8 0.9300 .
C9 C10 1.379(4) .
C9 C12 1.503(4) .
C10 C11 1.375(4) .
C10 H10 0.9300 .
C11 H11 0.9300 .
C12 C12 1.542(6) 5_665
C12 H12A 0.9700 .
C12 H12B 0.9700 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
O1 Zn1 O1 C5 58.69(19) 4_565 .
N1 Zn1 O1 C5 -170.3(2) 4_565 .
N1 Zn1 O1 C5 -68.8(2) . .
O1 Zn1 N1 C7 -175.2(3) 4_565 .
O1 Zn1 N1 C7 -32.7(3) . .
N1 Zn1 N1 C7 71.8(3) 4_565 .
O1 Zn1 N1 C11 -0.4(3) 4_565 .
O1 Zn1 N1 C11 142.2(2) . .
N1 Zn1 N1 C11 -113.3(3) 4_565 .
C2 C1 C2 C3 0.1(2) 2_465 .
C2 C1 C2 C5 -178.8(3) 2_465 .
C1 C2 C3 C4 -0.2(4) . .
C5 C2 C3 C4 178.7(2) . .
C2 C3 C4 C3 0.1(2) . 2_465
C2 C3 C4 C6 -179.9(2) . .
Zn1 O1 C5 O2 4.1(4) . .
Zn1 O1 C5 C2 -177.0(2) . .
C1 C2 C5 O2 3.4(4) . .
C3 C2 C5 O2 -175.5(3) . .
C1 C2 C5 O1 -175.6(2) . .
C3 C2 C5 O1 5.5(4) . .
C11 N1 C7 C8 -0.4(6) . .
Zn1 N1 C7 C8 174.9(3) . .
N1 C7 C8 C9 0.0(7) . .
C7 C8 C9 C10 0.6(6) . .
C7 C8 C9 C12 -176.6(4) . .
C8 C9 C10 C11 -0.8(5) . .
C12 C9 C10 C11 176.3(3) . .
C7 N1 C11 C10 0.2(5) . .
Zn1 N1 C11 C10 -174.7(2) . .
C9 C10 C11 N1 0.5(5) . .
C8 C9 C12 C12 68.1(6) . 5_665
C10 C9 C12 C12 -109.0(5) . 5_665
