#------------------------------------------------------------------------------
#$Date: 2017-02-08 09:06:08 +0200 (Wed, 08 Feb 2017) $
#$Revision: 191912 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/76/7227645.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_7227645
loop_
_publ_author_name
'Ahmed, Faruk'
'Datta, Joydeep'
'Dutta, Basudeb'
'Naskar, Kaushik'
'Sinha, Chittaranjan'
'Alam, Seikh Mafiz'
'Kundu, Suman'
'Ray, Partha Pratim'
'Mir, Mohammad Hedayetullah'
_publ_section_title
;
 Cation dependent charge transport in linear dicarboxylate based
 isotypical 1D coordination polymers
;
_journal_issue                   17
_journal_name_full               'RSC Adv.'
_journal_page_first              10369
_journal_paper_doi               10.1039/C7RA00165G
_journal_volume                  7
_journal_year                    2017
_chemical_formula_sum            'C26 H22 N2 O6 Zn'
_chemical_formula_weight         523.85
_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   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-01-30 deposited with the CCDC.
2017-02-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 114.8410(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.8479(4)
_cell_length_b                   27.7163(13)
_cell_length_c                   9.3837(4)
_cell_measurement_reflns_used    9910
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.30
_cell_measurement_theta_min      3.17
_cell_volume                     2324.28(18)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0354
_diffrn_reflns_av_unetI/netI     0.0210
_diffrn_reflns_Laue_measured_fraction_full 0.972
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            17514
_diffrn_reflns_point_group_measured_fraction_full 0.972
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.308
_diffrn_reflns_theta_min         3.171
_exptl_absorpt_coefficient_mu    1.103
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.497
_exptl_crystal_description       rectengular
_exptl_crystal_F_000             1408
_exptl_crystal_size_max          0.65
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_diff_density_max         1.047
_refine_diff_density_min         -1.036
_refine_diff_density_rms         0.072
_refine_ls_extinction_coef       0.023(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     169
_refine_ls_number_reflns         2833
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0492
_refine_ls_R_factor_gt           0.0447
_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)+(0.0412P)²+7.7437P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1138
_refine_ls_wR_factor_ref         0.1180
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2611
_reflns_number_total             2833
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7ra00165g2.cif
_cod_data_source_block           232Zn_a
_cod_database_code               7227645
_shelx_shelxl_version_number     2014/7
_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.
;
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
C1 C 0.4289(3) 0.82610(10) 0.8193(4) 0.0411(6) Uani 1 1 d . . .
H1 H 0.3789 0.8093 0.8686 0.049 Uiso 1 1 calc R U .
N1 N 0.5000 0.80067(11) 0.7500 0.0333(6) Uani 1 2 d S T P
O1 O 0.4148(2) 0.71934(7) 0.5038(2) 0.0345(4) Uani 1 1 d . . .
H1A H 0.4830 0.7130 0.4785 0.052 Uiso 1 1 calc R U .
Zn1 Zn 0.5000 0.72379(2) 0.7500 0.02589(19) Uani 1 2 d S T P
C2 C 0.4257(3) 0.87579(11) 0.8216(4) 0.0434(7) Uani 1 1 d . . .
H2 H 0.3740 0.8916 0.8711 0.052 Uiso 1 1 calc R U .
N2 N 0.5000 0.64623(11) 0.7500 0.0326(6) Uani 1 2 d S T P
O2 O 0.72390(18) 0.72351(6) 0.7682(2) 0.0310(4) Uani 1 1 d . . .
C3 C 0.5000 0.90238(13) 0.7500 0.0329(7) Uani 1 2 d S T P
O3 O 0.6926(2) 0.69255(9) 0.5365(3) 0.0508(6) Uani 1 1 d . . .
C4 C 0.5000 0.95603(14) 0.7500 0.0363(7) Uani 1 2 d S T P
C5 C 0.5958(9) 0.98176(17) 0.7173(11) 0.155(4) Uani 1 1 d . . .
H5 H 0.6677 0.9659 0.6949 0.186 Uiso 1 1 calc R U .
C6 C 0.5930(10) 1.03182(17) 0.7153(13) 0.173(5) Uani 1 1 d . . .
H6 H 0.6610 1.0481 0.6878 0.207 Uiso 1 1 calc R U .
C7 C 0.5000 1.05709(17) 0.7500 0.0574(12) Uani 1 2 d S T P
H7 H 0.5000 1.0906 0.7500 0.069 Uiso 1 2 calc R U P
C8 C 0.3918(3) 0.62128(10) 0.6376(4) 0.0440(6) Uani 1 1 d . . .
H8 H 0.3156 0.6381 0.5585 0.053 Uiso 1 1 calc R U .
C9 C 0.3885(4) 0.57157(11) 0.6340(5) 0.0549(8) Uani 1 1 d . . .
H9 H 0.3110 0.5557 0.5532 0.066 Uiso 1 1 calc R U .
C10 C 0.5000 0.54494(15) 0.7500 0.0520(12) Uani 1 2 d S T P
C11 C 0.5000 0.49132(15) 0.7500 0.0672(17) Uani 1 2 d S T P
C12 C 0.4215(6) 0.46578(13) 0.6118(7) 0.0825(15) Uani 1 1 d . . .
H12 H 0.3688 0.4824 0.5187 0.099 Uiso 1 1 calc R U .
C13 C 0.4210(7) 0.41533(14) 0.6117(8) 0.099(2) Uani 1 1 d . . .
H13 H 0.3678 0.3985 0.5190 0.119 Uiso 1 1 calc R U .
C14 C 0.5000 0.39049(19) 0.7500 0.104(3) Uani 1 2 d S T P
H14 H 0.5000 0.3569 0.7500 0.125 Uiso 1 2 calc R U P
C15 C 0.7693(2) 0.70692(9) 0.6702(3) 0.0287(5) Uani 1 1 d . . .
C16 C 0.9339(3) 0.70546(9) 0.7267(3) 0.0317(5) Uani 1 1 d . . .
H1B H 0.358(5) 0.7388(15) 0.428(5) 0.064(12) Uiso 1 1 d . . .
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 C1 C2 123.6(3) . .
N1 C1 H1 118.2 . .
C2 C1 H1 118.2 . .
C1 N1 C1 116.5(3) 2_656 .
C1 N1 Zn1 121.77(16) 2_656 .
C1 N1 Zn1 121.77(16) . .
Zn1 O1 H1A 109.5 . .
Zn1 O1 H1B 132(3) . .
H1A O1 H1B 102.7 . .
O1 Zn1 O1 173.28(11) 2_656 .
O1 Zn1 N1 93.36(6) 2_656 .
O1 Zn1 N1 93.36(6) . .
O1 Zn1 O2 90.54(7) 2_656 2_656
O1 Zn1 O2 89.44(7) . 2_656
N1 Zn1 O2 90.21(5) . 2_656
O1 Zn1 O2 89.44(7) 2_656 .
O1 Zn1 O2 90.54(7) . .
N1 Zn1 O2 90.21(5) . .
O2 Zn1 O2 179.57(10) 2_656 .
O1 Zn1 N2 86.64(6) 2_656 .
O1 Zn1 N2 86.64(6) . .
N1 Zn1 N2 180.0 . .
O2 Zn1 N2 89.79(5) 2_656 .
O2 Zn1 N2 89.79(5) . .
C1 C2 C3 120.0(3) . .
C1 C2 H2 120.0 . .
C3 C2 H2 120.0 . .
C8 N2 C8 117.6(3) . 2_656
C8 N2 Zn1 121.20(17) . .
C8 N2 Zn1 121.21(18) 2_656 .
C15 O2 Zn1 127.63(15) . .
C2 C3 C2 116.2(3) . 2_656
C2 C3 C4 121.92(17) . .
C2 C3 C4 121.92(17) 2_656 .
C5 C4 C5 114.4(5) 2_656 .
C5 C4 C3 122.8(3) 2_656 .
C5 C4 C3 122.8(3) . .
C4 C5 C6 122.1(4) . .
C4 C5 H5 118.9 . .
C6 C5 H5 118.9 . .
C7 C6 C5 123.3(4) . .
C7 C6 H6 118.4 . .
C5 C6 H6 118.4 . .
C6 C7 C6 114.7(5) 2_656 .
C6 C7 H7 122.7 2_656 .
C6 C7 H7 122.7 . .
N2 C8 C9 122.7(3) . .
N2 C8 H8 118.7 . .
C9 C8 H8 118.7 . .
C8 C9 C10 120.6(3) . .
C8 C9 H9 119.7 . .
C10 C9 H9 119.7 . .
C9 C10 C9 115.8(4) . 2_656
C9 C10 C11 122.08(19) . .
C9 C10 C11 122.08(19) 2_656 .
C12 C11 C12 118.9(5) . 2_656
C12 C11 C10 120.6(2) . .
C12 C11 C10 120.6(2) 2_656 .
C11 C12 C13 120.6(5) . .
C11 C12 H12 119.7 . .
C13 C12 H12 119.7 . .
C14 C13 C12 119.8(6) . .
C14 C13 H13 120.1 . .
C12 C13 H13 120.1 . .
C13 C14 C13 120.3(5) 2_656 .
C13 C14 H14 119.8 2_656 .
C13 C14 H14 119.8 . .
O3 C15 O2 127.3(2) . .
O3 C15 C16 118.0(2) . .
O2 C15 C16 114.7(2) . .
C16 C16 C15 178.34(18) 2_756 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.339(3) .
C1 C2 1.378(4) .
C1 H1 0.9300 .
N1 C1 1.339(3) 2_656
N1 Zn1 2.131(3) .
O1 Zn1 2.1045(18) .
O1 H1A 0.8200 .
O1 H1B 0.88(4) .
Zn1 O1 2.1045(18) 2_656
Zn1 O2 2.1389(16) 2_656
Zn1 O2 2.1389(16) .
Zn1 N2 2.150(3) .
C2 C3 1.394(3) .
C2 H2 0.9300 .
N2 C8 1.335(3) .
N2 C8 1.335(3) 2_656
O2 C15 1.266(3) .
C3 C2 1.394(3) 2_656
C3 C4 1.487(5) .
O3 C15 1.228(3) .
C4 C5 1.317(5) 2_656
C4 C5 1.317(5) .
C5 C6 1.388(7) .
C5 H5 0.9300 .
C6 C7 1.298(6) .
C6 H6 0.9300 .
C7 C6 1.298(6) 2_656
C7 H7 0.9300 .
C8 C9 1.378(4) .
C8 H8 0.9300 .
C9 C10 1.390(4) .
C9 H9 0.9300 .
C10 C9 1.390(4) 2_656
C10 C11 1.486(6) .
C11 C12 1.392(6) .
C11 C12 1.392(6) 2_656
C12 C13 1.398(5) .
C12 H12 0.9300 .
C13 C14 1.384(7) .
C13 H13 0.9300 .
C14 C13 1.384(7) 2_656
C14 H14 0.9300 .
C15 C16 1.479(3) .
C16 C16 1.186(5) 2_756
