#------------------------------------------------------------------------------
#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/55/7035540.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_7035540
loop_
_publ_author_name
'Ghosh, Raja'
'Pedicini, Anthony F.'
'Rao, Purna Chandra'
'Asha, K. S.'
'Reber, Arthur C.'
'Mandal, Sukhendu'
_publ_section_title
;
 The effect of cluster size on the optical band gap energy of Zn-based
 metal-organic frameworks.
;
_journal_issue                   30
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13464
_journal_page_last               13468
_journal_paper_doi               10.1039/c5dt02132d
_journal_volume                  44
_journal_year                    2015
_chemical_formula_sum            'C18.5 H15 N1.5 O7.5 S Zn'
_chemical_formula_weight         475.75
_chemical_name_common            zinccarboxylate
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_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-2014
_audit_update_record
;
2015-03-09 deposited with the CCDC.
2015-06-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 126.3350(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   22.2749(7)
_cell_length_b                   12.7253(4)
_cell_length_c                   17.7334(9)
_cell_measurement_temperature    298(2)
_cell_volume                     4049.3(3)
_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-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0282
_diffrn_reflns_av_unetI/netI     0.0303
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            17676
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.275
_diffrn_reflns_theta_min         2.852
_exptl_absorpt_coefficient_mu    1.361
_exptl_absorpt_correction_T_max  0.822
_exptl_absorpt_correction_T_min  0.773
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.561
_exptl_crystal_description       platelike
_exptl_crystal_F_000             1940
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.408
_refine_diff_density_min         -0.268
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     277
_refine_ls_number_reflns         4903
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0508
_refine_ls_R_factor_gt           0.0330
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0431P)²+3.8227P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0835
_refine_ls_wR_factor_ref         0.0913
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3820
_reflns_number_total             4903
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5dt02132d2.cif
_cod_data_source_block           compound1
_cod_depositor_comments
'Adding full bibliography for 7035540--7035542.cif.'
_cod_original_formula_sum        'C18.50 H15 N1.50 O7.50 S Zn'
_cod_database_code               7035540
#BEGIN Tags that were not found in dictionaries:
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.773
_shelx_estimated_absorpt_t_max   0.822
_shelxl_version_number           2014-3
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Zn1 Zn 0.05216(2) 0.52064(2) 0.10152(2) 0.03001(9) Uani 1 1 d . . .
S1 S 0.33493(3) 0.62963(4) -0.07966(4) 0.03658(14) Uani 1 1 d . . .
O1 O 0.09615(11) 0.58837(14) 0.22479(11) 0.0455(4) Uani 1 1 d . . .
O2 O -0.03919(10) 0.45915(15) 0.08347(14) 0.0479(4) Uani 1 1 d . . .
O3 O 0.12316(10) 0.56210(15) 0.07107(13) 0.0463(4) Uani 1 1 d . . .
O4 O 0.09448(10) 0.37191(13) 0.12711(12) 0.0448(4) Uani 1 1 d . . .
O5 O -0.01395(10) 0.65117(14) 0.02715(12) 0.0474(4) Uani 1 1 d . . .
O6 O 0.29885(10) 0.66774(14) -0.17318(13) 0.0501(5) Uani 1 1 d . . .
O7 O 0.39742(10) 0.68535(14) -0.00283(14) 0.0512(5) Uani 1 1 d . . .
C1 C 0.06419(13) 0.31835(18) 0.05380(17) 0.0370(5) Uani 1 1 d . . .
C2 C 0.12753(15) 0.6738(2) 0.24889(18) 0.0468(6) Uani 1 1 d . . .
H2 H 0.1450 0.7005 0.2164 0.056 Uiso 1 1 calc R U .
N1 N 0.13799(16) 0.72966(19) 0.31758(17) 0.0592(6) Uani 1 1 d . . .
C4 C 0.1785(3) 0.8295(3) 0.3459(3) 0.1060(16) Uani 1 1 d . . .
H4A H 0.1804 0.8588 0.3972 0.159 Uiso 1 1 calc R U .
H4B H 0.2283 0.8177 0.3650 0.159 Uiso 1 1 calc R U .
H4C H 0.1534 0.8776 0.2941 0.159 Uiso 1 1 calc R U .
C5 C 0.1073(3) 0.6971(4) 0.3668(3) 0.1077(16) Uani 1 1 d . . .
H5A H 0.1206 0.7475 0.4147 0.162 Uiso 1 1 calc R U .
H5B H 0.0540 0.6928 0.3234 0.162 Uiso 1 1 calc R U .
H5C H 0.1270 0.6295 0.3949 0.162 Uiso 1 1 calc R U .
C6 C 0.09075(13) 0.20655(18) 0.06283(16) 0.0351(5) Uani 1 1 d . . .
C7 C 0.04977(14) 0.1394(2) -0.01256(18) 0.0426(6) Uani 1 1 d . . .
H7 H 0.0065 0.1635 -0.0680 0.051 Uiso 1 1 calc R U .
C8 C 0.07251(15) 0.0366(2) -0.00638(18) 0.0432(6) Uani 1 1 d . . .
H8 H 0.0446 -0.0086 -0.0572 0.052 Uiso 1 1 calc R U .
C9 C 0.13687(13) 0.00160(17) 0.07567(17) 0.0340(5) Uani 1 1 d . . .
C10 C 0.17886(14) 0.0676(2) 0.15218(18) 0.0437(6) Uani 1 1 d . . .
H10 H 0.2222 0.0434 0.2074 0.052 Uiso 1 1 calc R U .
C11 C 0.15543(14) 0.1702(2) 0.14530(18) 0.0441(6) Uani 1 1 d . . .
H11 H 0.1832 0.2152 0.1963 0.053 Uiso 1 1 calc R U .
C12 C 0.10328(14) 0.56171(18) -0.01130(18) 0.0383(5) Uani 1 1 d . . .
C13 C 0.16127(13) 0.58452(18) -0.02713(17) 0.0356(5) Uani 1 1 d . . .
C14 C 0.14070(13) 0.5888(2) -0.11740(17) 0.0421(6) Uani 1 1 d . . .
H14 H 0.0908 0.5809 -0.1676 0.050 Uiso 1 1 calc R U .
C15 C 0.19330(13) 0.6046(2) -0.13441(17) 0.0408(5) Uani 1 1 d . . .
H15 H 0.1793 0.6071 -0.1953 0.049 Uiso 1 1 calc R U .
C16 C 0.26711(12) 0.61657(17) -0.05860(16) 0.0326(5) Uani 1 1 d . . .
C17 C 0.28866(13) 0.6143(2) 0.03206(17) 0.0429(6) Uani 1 1 d . . .
H17 H 0.3385 0.6227 0.0821 0.051 Uiso 1 1 calc R U .
C18 C 0.23555(14) 0.5994(2) 0.04784(18) 0.0433(6) Uani 1 1 d . . .
H18 H 0.2495 0.5993 0.1087 0.052 Uiso 1 1 calc R U .
O15 O 0.0000 -0.0473(5) 0.2500 0.161(3) Uani 1 2 d S T P
N2 N 0.0000 0.1268(4) 0.2500 0.0778(12) Uani 1 2 d S T P
C31 C 0.0289(10) 0.2102(9) 0.2201(11) 0.119(6) Uani 0.5 1 d . . P
C30 C 0.0000 0.0284(8) 0.2500 0.261(10) Uani 1 2 d S T P
C32 C 0.0468(7) 0.1518(10) 0.2231(7) 0.094(4) Uani 0.5 1 d . . P
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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 O2 97.84(8) . .
O1 Zn1 O3 103.12(8) . .
O2 Zn1 O3 158.88(8) . .
O1 Zn1 O4 107.21(7) . .
O2 Zn1 O4 88.01(8) . .
O3 Zn1 O4 88.28(7) . .
O1 Zn1 O5 93.06(7) . .
O2 Zn1 O5 86.62(8) . .
O3 Zn1 O5 89.67(7) . .
O4 Zn1 O5 159.56(7) . .
O1 Zn1 Zn1 159.68(6) . 5_565
O2 Zn1 Zn1 75.35(6) . 5_565
O3 Zn1 Zn1 84.01(5) . 5_565
O4 Zn1 Zn1 91.85(5) . 5_565
O5 Zn1 Zn1 67.71(5) . 5_565
O7 S1 O6 119.76(12) . .
O7 S1 C16 108.46(11) . .
O6 S1 C16 108.26(11) . .
O7 S1 C9 107.89(11) . 7
O6 S1 C9 107.94(11) . 7
C16 S1 C9 103.32(10) . 7
C2 O1 Zn1 125.24(17) . .
C12 O2 Zn1 132.25(17) 5_565 .
C12 O3 Zn1 121.31(17) . .
C1 O4 Zn1 112.32(15) . .
C1 O5 Zn1 142.08(17) 5_565 .
O5 C1 O4 126.0(2) 5_565 .
O5 C1 C6 116.2(2) 5_565 .
O4 C1 C6 117.7(2) . .
O1 C2 N1 123.9(3) . .
C2 N1 C5 121.2(3) . .
C2 N1 C4 121.7(3) . .
C5 N1 C4 117.1(3) . .
C7 C6 C11 119.5(2) . .
C7 C6 C1 119.1(2) . .
C11 C6 C1 121.4(2) . .
C6 C7 C8 120.5(2) . .
C9 C8 C7 119.5(2) . .
C8 C9 C10 121.0(2) . .
C8 C9 S1 117.99(18) . 7
C10 C9 S1 121.02(18) . 7
C11 C10 C9 119.0(2) . .
C10 C11 C6 120.5(2) . .
O3 C12 O2 126.3(2) . 5_565
O3 C12 C13 117.9(2) . .
O2 C12 C13 115.7(2) 5_565 .
C14 C13 C18 119.5(2) . .
C14 C13 C12 119.5(2) . .
C18 C13 C12 121.0(2) . .
C13 C14 C15 121.0(2) . .
C16 C15 C14 118.4(2) . .
C17 C16 C15 121.5(2) . .
C17 C16 S1 119.88(18) . .
C15 C16 S1 118.54(18) . .
C16 C17 C18 119.4(2) . .
C17 C18 C13 120.1(2) . .
C30 N2 C32 103.0(6) . .
C30 N2 C32 103.0(6) . 2
C32 N2 C32 154.1(12) . 2
C30 N2 C31 135.3(7) . .
C32 N2 C31 33.0(8) . .
C32 N2 C31 121.3(10) 2 .
C30 N2 C31 135.3(7) . 2
C32 N2 C31 121.3(10) . 2
C32 N2 C31 33.0(8) 2 2
C31 N2 C31 89.4(13) . 2
C32 C31 N2 68.4(14) . .
O15 C30 N2 180.0 . .
C31 C32 N2 78.5(19) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O1 1.9857(16) .
Zn1 O2 2.0207(17) .
Zn1 O3 2.0207(17) .
Zn1 O4 2.0420(16) .
Zn1 O5 2.0894(16) .
Zn1 Zn1 2.9539(5) 5_565
S1 O7 1.4315(19) .
S1 O6 1.4324(19) .
S1 C16 1.766(2) .
S1 C9 1.771(2) 7
O1 C2 1.224(3) .
O2 C12 1.257(3) 5_565
O3 C12 1.250(3) .
O4 C1 1.253(3) .
O5 C1 1.249(3) 5_565
C1 O5 1.249(3) 5_565
C1 C6 1.512(3) .
C2 N1 1.307(3) .
N1 C5 1.452(4) .
N1 C4 1.465(4) .
C6 C7 1.380(3) .
C6 C11 1.390(3) .
C7 C8 1.384(3) .
C8 C9 1.378(3) .
C9 C10 1.385(4) .
C9 S1 1.771(2) 7
C10 C11 1.384(3) .
C12 O2 1.257(3) 5_565
C12 C13 1.504(3) .
C13 C14 1.381(3) .
C13 C18 1.391(3) .
C14 C15 1.387(3) .
C15 C16 1.384(3) .
C16 C17 1.379(3) .
C17 C18 1.381(3) .
O15 C30 0.962(9) .
N2 C30 1.253(10) .
N2 C32 1.415(12) .
N2 C32 1.415(12) 2
N2 C31 1.491(14) .
N2 C31 1.491(14) 2
C31 C32 0.829(18) .
