#------------------------------------------------------------------------------
#$Date: 2016-03-24 03:07:40 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179614 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/78/4507858.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_4507858
loop_
_publ_author_name
'Sahu, Jhasaketan'
'Ahmad, Musheer'
'Bharadwaj, Parimal K.'
_publ_section_title
;
 Structural Diversity and Luminescence Properties of Coordination Polymers
 Built With a Rigid Linear Dicarboxylate and Zn(II)/Pb(II) Ion
;
_journal_issue                   6
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              2618
_journal_paper_doi               10.1021/cg400376g
_journal_volume                  13
_journal_year                    2013
_chemical_formula_moiety         'C27 H21 N O4 Zn'
_chemical_formula_sum            'C27 H21 N O4 Zn'
_chemical_formula_weight         488.82
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.000
_cell_angle_beta                 102.868(5)
_cell_angle_gamma                90.000
_cell_formula_units_Z            4
_cell_length_a                   10.547(5)
_cell_length_b                   19.841(5)
_cell_length_c                   14.599(5)
_cell_measurement_reflns_used    999
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.50
_cell_measurement_theta_min      2.23
_cell_volume                     2978.3(19)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0641
_diffrn_reflns_av_sigmaI/netI    0.0888
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            8026
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.23
_exptl_absorpt_coefficient_mu    0.851
_exptl_absorpt_correction_T_max  0.865
_exptl_absorpt_correction_T_min  0.822
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   Sadabs
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.090
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1008
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.17
_platon_squeeze_details
;
;
_refine_diff_density_max         1.579
_refine_diff_density_min         -0.945
_refine_diff_density_rms         0.125
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.986
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     151
_refine_ls_number_reflns         2855
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      0.988
_refine_ls_R_factor_all          0.1231
_refine_ls_R_factor_gt           0.0884
_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)+(0.1679P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2161
_refine_ls_wR_factor_ref         0.2492
_reflns_number_gt                1752
_reflns_number_total             2855
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg400376g_si_002.cif
_cod_data_source_block           Complex3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.3.1 from
2005-06-27.

'_exptl_absorpt_correction_type' value 'Empirical'
changed to 'empirical' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.3.1 from 2005-06-27.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      C2/m
_cod_database_code               4507858
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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 -0.63718(11) -0.5000 -0.05280(7) 0.0427(5) Uani 1 2 d S
O1 O -0.5679(6) -0.4299(3) -0.1303(4) 0.0704(16) Uani 1 1 d .
O2 O -0.6404(6) -0.5695(2) 0.0481(4) 0.0656(15) Uani 1 1 d .
N1 N -0.8258(7) -0.5000 -0.1153(5) 0.0366(16) Uiso 1 2 d SD
C1 C -0.4486(9) -0.4146(3) -0.1173(6) 0.063(2) Uani 1 1 d .
C2 C -0.4101(8) -0.3765(4) -0.1963(6) 0.066(2) Uani 1 1 d .
C3 C -0.2780(9) -0.3693(5) -0.1943(7) 0.091(3) Uani 1 1 d .
H3 H -0.2158 -0.3856 -0.1436 0.109 Uiso 1 1 calc R
C4 C -0.2406(9) -0.3378(5) -0.2687(8) 0.106(4) Uani 1 1 d .
H4 H -0.1526 -0.3338 -0.2684 0.128 Uiso 1 1 calc R
C5 C -0.3348(7) -0.3112(4) -0.3457(6) 0.069(3) Uani 1 1 d .
C6 C -0.4612(8) -0.3139(5) -0.3411(8) 0.098(4) Uani 1 1 d .
H6 H -0.5238 -0.2928 -0.3870 0.117 Uiso 1 1 calc R
C7 C -0.4985(8) -0.3484(4) -0.2672(7) 0.081(3) Uani 1 1 d .
H7 H -0.5864 -0.3521 -0.2673 0.097 Uiso 1 1 calc R
C8 C -0.2909(7) -0.2779(4) -0.4233(6) 0.069(3) Uani 1 1 d .
C9 C -0.2309(7) -0.3175(4) -0.4810(7) 0.076(3) Uani 1 1 d .
H9 H -0.2186 -0.3632 -0.4679 0.091 Uiso 1 1 calc R
C10 C -0.1889(7) -0.2905(4) -0.5574(6) 0.068(3) Uani 1 1 d .
C11 C -0.1251(8) -0.3346(4) -0.6156(7) 0.080(3) Uani 1 1 d .
H11A H -0.1162 -0.3792 -0.5895 0.119 Uiso 1 1 calc R
H11B H -0.0407 -0.3169 -0.6165 0.119 Uiso 1 1 calc R
H11C H -0.1771 -0.3363 -0.6785 0.119 Uiso 1 1 calc R
C12 C -0.8505(19) -0.5000 -0.2103(10) 0.152(8) Uiso 1 2 d SD
H12 H -0.7823 -0.5000 -0.2411 0.182 Uiso 1 2 calc SR
C13 C -0.9812(17) -0.5000 -0.2626(14) 0.137(7) Uiso 1 2 d SD
H13 H -1.0064 -0.5000 -0.3279 0.164 Uiso 1 2 calc SR
C14 C -1.068(2) -0.5000 -0.2005(15) 0.150(8) Uani 1 2 d SD
H14 H -1.1568 -0.5000 -0.2278 0.180 Uiso 1 2 calc SR
C15 C -1.0328(16) -0.5000 -0.1021(14) 0.48(5) Uani 1 2 d SD
H15 H -1.0980 -0.5000 -0.0684 0.571 Uiso 1 2 calc SR
C16 C -0.9041(14) -0.5000 -0.0532(15) 0.213(13) Uani 1 2 d SD
H16 H -0.8760 -0.5000 0.0119 0.255 Uiso 1 2 calc SR
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 Zn1 O2 99.0(2) . 6_545
N1 Zn1 O2 99.0(2) . .
O2 Zn1 O2 86.0(3) 6_545 .
N1 Zn1 O1 101.0(2) . .
O2 Zn1 O1 90.3(2) 6_545 .
O2 Zn1 O1 160.0(2) . .
N1 Zn1 O1 101.0(2) . 6_545
O2 Zn1 O1 160.0(2) 6_545 6_545
O2 Zn1 O1 90.3(2) . 6_545
O1 Zn1 O1 86.5(3) . 6_545
N1 Zn1 Zn1 175.9(2) . 5_445
O2 Zn1 Zn1 78.10(18) 6_545 5_445
O2 Zn1 Zn1 78.10(18) . 5_445
O1 Zn1 Zn1 81.88(18) . 5_445
O1 Zn1 Zn1 81.88(18) 6_545 5_445
C1 O1 Zn1 123.3(5) . .
C1 O2 Zn1 128.7(5) 5_445 .
C12 N1 C16 132.8(13) . .
C12 N1 Zn1 114.4(9) . .
C16 N1 Zn1 112.8(9) . .
O2 C1 O1 126.9(6) 5_445 .
O2 C1 C2 117.4(7) 5_445 .
O1 C1 C2 115.6(8) . .
C7 C2 C3 119.4(6) . .
C7 C2 C1 122.4(7) . .
C3 C2 C1 118.2(8) . .
C4 C3 C2 119.1(8) . .
C3 C4 C5 121.0(7) . .
C6 C5 C4 117.9(6) . .
C6 C5 C8 122.6(7) . .
C4 C5 C8 119.3(6) . .
C5 C6 C7 120.4(8) . .
C2 C7 C6 121.8(7) . .
C10 C8 C9 119.6(6) 7_444 .
C10 C8 C5 122.2(7) 7_444 .
C9 C8 C5 118.2(6) . .
C10 C9 C8 122.1(6) . .
C8 C10 C9 118.3(7) 7_444 .
C8 C10 C11 121.9(6) 7_444 .
C9 C10 C11 119.8(6) . .
N1 C12 C13 119.6(17) . .
C12 C13 C14 110.1(18) . .
C15 C14 C13 126(2) . .
C16 C15 C14 122(2) . .
N1 C16 C15 109.1(17) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 N1 1.996(8) .
Zn1 O2 2.023(5) 6_545
Zn1 O2 2.023(5) .
Zn1 O1 2.029(4) .
Zn1 O1 2.029(4) 6_545
Zn1 Zn1 2.960(3) 5_445
O1 C1 1.267(10) .
O2 C1 1.256(10) 5_445
N1 C12 1.353(12) .
N1 C16 1.356(17) .
C1 O2 1.256(10) 5_445
C1 C2 1.509(8) .
C2 C7 1.349(12) .
C2 C3 1.394(11) .
C3 C4 1.386(10) .
C4 C5 1.425(12) .
C5 C6 1.351(10) .
C5 C8 1.472(8) .
C6 C7 1.406(9) .
C8 C10 1.393(10) 7_444
C8 C9 1.401(11) .
C9 C10 1.395(9) .
C10 C8 1.393(10) 7_444
C10 C11 1.482(11) .
C12 C13 1.419(16) .
C13 C14 1.428(15) .
C14 C15 1.402(17) .
C15 C16 1.386(17) .
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 -0.016 0.250 0.000 312 132 ' '
2 -0.015 0.750 0.000 312 132 ' '
3 0.010 0.000 0.500 205 110 ' '
4 -0.026 0.500 0.500 205 110 ' '
