#------------------------------------------------------------------------------
#$Date: 2016-03-24 03:07:40 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179614 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/78/4507856.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_4507856
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         'C44 H32 O10 Zn3'
_chemical_formula_sum            'C44 H32 O10 Zn3'
_chemical_formula_weight         916.81
_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                 100.043(5)
_cell_angle_gamma                90.000
_cell_formula_units_Z            2
_cell_length_a                   29.411(4)
_cell_length_b                   24.104(7)
_cell_length_c                   5.966(5)
_cell_measurement_reflns_used    999
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.5
_cell_measurement_theta_min      2.2
_cell_volume                     4165(4)
_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_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  0.0824
_diffrn_reflns_av_sigmaI/netI    0.0969
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            11264
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.20
_exptl_absorpt_coefficient_mu    0.885
_exptl_absorpt_correction_T_max  0.9012
_exptl_absorpt_correction_T_min  0.8569
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    0.731
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             932
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_platon_squeeze_details
;
;
_refine_diff_density_max         1.678
_refine_diff_density_min         -1.123
_refine_diff_density_rms         0.129
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.917
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     133
_refine_ls_number_reflns         3968
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      0.922
_refine_ls_R_factor_all          0.1052
_refine_ls_R_factor_gt           0.0799
_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)+(0.1406P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2025
_refine_ls_wR_factor_ref         0.2147
_reflns_number_gt                2398
_reflns_number_total             3968
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg400376g_si_002.cif
_cod_data_source_block           Complex1
_cod_original_sg_symbol_H-M      C2/m
_cod_database_code               4507856
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 0.0000 0.0000 0.5000 0.0294(3) Uani 1 4 d S
Zn2 Zn 0.0000 0.06012(3) 1.0000 0.0343(3) Uani 1 2 d S
O1 O 0.0454(4) 0.0584(5) 0.4597(10) 0.337(9) Uani 1 1 d .
O2 O 0.04656(13) 0.10696(14) 0.1733(5) 0.0465(10) Uani 1 1 d .
O3 O 0.02831(15) 0.0000 0.8373(7) 0.0299(10) Uani 1 2 d S
C1 C 0.0613(2) 0.0957(3) 0.3738(9) 0.066(2) Uani 1 1 d .
C2 C 0.0996(2) 0.1289(3) 0.4993(8) 0.0593(17) Uani 1 1 d D
C3 C 0.1191(2) 0.1700(3) 0.4016(10) 0.071(2) Uani 1 1 d D
H3 H 0.1077 0.1796 0.2477 0.085 Uiso 1 1 calc R
C4 C 0.1559(3) 0.1988(4) 0.5229(13) 0.126(4) Uani 1 1 d D
H4 H 0.1693 0.2276 0.4472 0.151 Uiso 1 1 calc R
C5 C 0.1741(2) 0.1885(3) 0.7417(9) 0.0568(17) Uani 1 1 d D
C6 C 0.1540(4) 0.1477(5) 0.8368(13) 0.179(7) Uani 1 1 d D
H6 H 0.1666 0.1375 0.9888 0.215 Uiso 1 1 calc R
C7 C 0.1162(5) 0.1196(6) 0.7279(13) 0.215(8) Uani 1 1 d .
H7 H 0.1012 0.0936 0.8096 0.258 Uiso 1 1 calc R
C8 C 0.2135(2) 0.2202(3) 0.8744(9) 0.0574(17) Uani 1 1 d .
C9 C 0.2589(3) 0.2105(4) 0.8451(15) 0.101(3) Uani 1 1 d D
C10 C 0.2937(3) 0.2422(4) 0.9739(13) 0.094(3) Uani 1 1 d .
H10 H 0.3245 0.2365 0.9512 0.112 Uiso 1 1 calc R
C11 C 0.2712(4) 0.1764(4) 0.6411(17) 0.131(4) Uani 1 1 d D
H11A H 0.3048 0.1740 0.6546 0.197 Uiso 1 1 calc R
H11B H 0.2582 0.1947 0.4978 0.197 Uiso 1 1 calc R
H11C H 0.2583 0.1389 0.6431 0.197 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'
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 180.0(3) 5_556 .
O1 Zn1 O1 90.5(9) 5_556 2_556
O1 Zn1 O1 89.5(9) . 2_556
O1 Zn1 O1 89.5(9) 5_556 6
O1 Zn1 O1 90.5(9) . 6
O1 Zn1 O1 180.0(3) 2_556 6
O1 Zn1 O3 92.75(17) 5_556 .
O1 Zn1 O3 87.25(17) . .
O1 Zn1 O3 92.75(17) 2_556 .
O1 Zn1 O3 87.25(17) 6 .
O1 Zn1 O3 87.25(17) 5_556 5_556
O1 Zn1 O3 92.75(17) . 5_556
O1 Zn1 O3 87.25(17) 2_556 5_556
O1 Zn1 O3 92.75(17) 6 5_556
O3 Zn1 O3 180.0(2) . 5_556
O2 Zn2 O2 108.4(2) 1_556 2_556
O2 Zn2 O3 118.64(15) 1_556 5_557
O2 Zn2 O3 111.50(16) 2_556 5_557
O2 Zn2 O3 111.50(16) 1_556 .
O2 Zn2 O3 118.64(15) 2_556 .
O3 Zn2 O3 87.40(19) 5_557 .
O2 Zn2 Zn2 125.80(10) 1_556 5_557
O2 Zn2 Zn2 125.80(10) 2_556 5_557
O3 Zn2 Zn2 43.70(10) 5_557 5_557
O3 Zn2 Zn2 43.70(10) . 5_557
C1 O1 Zn1 157.9(6) . .
C1 O2 Zn2 119.3(4) . 1_554
Zn2 O3 Zn2 92.60(19) 5_557 .
Zn2 O3 Zn1 110.20(15) 5_557 .
Zn2 O3 Zn1 110.20(15) . .
O1 C1 O2 119.6(5) . .
O1 C1 C2 121.5(5) . .
O2 C1 C2 118.9(5) . .
C3 C2 C7 116.6(6) . .
C3 C2 C1 122.1(5) . .
C7 C2 C1 121.3(6) . .
C2 C3 C4 120.3(6) . .
C5 C4 C3 123.9(7) . .
C6 C5 C4 115.0(6) . .
C6 C5 C8 121.0(5) . .
C4 C5 C8 124.0(6) . .
C5 C6 C7 123.4(7) . .
C6 C7 C2 120.5(7) . .
C10 C8 C9 118.0(6) 7_557 .
C10 C8 C5 120.8(6) 7_557 .
C9 C8 C5 121.2(6) . .
C10 C9 C8 117.7(7) . .
C10 C9 C11 118.1(8) . .
C8 C9 C11 122.8(6) . .
C8 C10 C9 124.2(8) 7_557 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O1 1.983(5) 5_556
Zn1 O1 1.983(5) .
Zn1 O1 1.983(5) 2_556
Zn1 O1 1.983(5) 6
Zn1 O3 2.039(4) .
Zn1 O3 2.039(4) 5_556
Zn2 O2 1.930(3) 1_556
Zn2 O2 1.930(3) 2_556
Zn2 O3 2.004(3) 5_557
Zn2 O3 2.004(3) .
Zn2 Zn2 2.8980(16) 5_557
O1 C1 1.173(8) .
O2 C1 1.229(6) .
O2 Zn2 1.930(3) 1_554
O3 Zn2 2.004(3) 5_557
C1 C2 1.474(7) .
C2 C3 1.329(7) .
C2 C7 1.384(8) .
C3 C4 1.380(8) .
C4 C5 1.345(8) .
C5 C6 1.324(9) .
C5 C8 1.494(7) .
C6 C7 1.365(10) .
C8 C10 1.323(9) 7_557
C8 C9 1.397(10) .
C9 C10 1.396(8) .
C9 C11 1.563(10) .
C10 C8 1.323(9) 7_557
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 C1 -46(58) 5_556 .
O1 Zn1 O1 C1 -66(3) 2_556 .
O1 Zn1 O1 C1 114(3) 6 .
O3 Zn1 O1 C1 -158(3) . .
O3 Zn1 O1 C1 22(3) 5_556 .
O2 Zn2 O3 Zn2 119.86(15) 1_556 5_557
O2 Zn2 O3 Zn2 -113.16(17) 2_556 5_557
O3 Zn2 O3 Zn2 0.0 5_557 5_557
O2 Zn2 O3 Zn1 -127.50(17) 1_556 .
O2 Zn2 O3 Zn1 -0.5(2) 2_556 .
O3 Zn2 O3 Zn1 112.6(2) 5_557 .
Zn2 Zn2 O3 Zn1 112.6(2) 5_557 .
O1 Zn1 O3 Zn2 5.1(5) 5_556 5_557
O1 Zn1 O3 Zn2 -174.9(5) . 5_557
O1 Zn1 O3 Zn2 95.7(5) 2_556 5_557
O1 Zn1 O3 Zn2 -84.3(5) 6 5_557
O3 Zn1 O3 Zn2 -130(100) 5_556 5_557
O1 Zn1 O3 Zn2 -95.7(5) 5_556 .
O1 Zn1 O3 Zn2 84.3(5) . .
O1 Zn1 O3 Zn2 -5.1(5) 2_556 .
O1 Zn1 O3 Zn2 174.9(5) 6 .
O3 Zn1 O3 Zn2 130(100) 5_556 .
Zn1 O1 C1 O2 -17(4) . .
Zn1 O1 C1 C2 165(3) . .
Zn2 O2 C1 O1 -3.6(12) 1_554 .
Zn2 O2 C1 C2 174.9(5) 1_554 .
O1 C1 C2 C3 177.5(11) . .
O2 C1 C2 C3 -1.1(11) . .
O1 C1 C2 C7 -4.3(16) . .
O2 C1 C2 C7 177.2(11) . .
C7 C2 C3 C4 4.0(15) . .
C1 C2 C3 C4 -177.7(8) . .
C2 C3 C4 C5 -0.7(16) . .
C3 C4 C5 C6 0.1(17) . .
C3 C4 C5 C8 -178.9(8) . .
C4 C5 C6 C7 -3(2) . .
C8 C5 C6 C7 175.9(13) . .
C5 C6 C7 C2 7(2) . .
C3 C2 C7 C6 -7(2) . .
C1 C2 C7 C6 174.8(12) . .
C6 C5 C8 C10 -75.4(12) . 7_557
C4 C5 C8 C10 103.6(11) . 7_557
C6 C5 C8 C9 103.5(11) . .
C4 C5 C8 C9 -77.5(12) . .
C10 C8 C9 C10 -1.6(15) 7_557 .
C5 C8 C9 C10 179.4(7) . .
C10 C8 C9 C11 -167.6(9) 7_557 .
C5 C8 C9 C11 13.4(13) . .
C8 C9 C10 C8 1.7(16) . 7_557
C11 C9 C10 C8 168.4(8) . 7_557
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 0.000 0.500 -0.147 1304 365 ' '
2 0.500 0.000 0.005 1304 365 ' '
