#------------------------------------------------------------------------------
#$Date: 2019-11-17 14:38:26 +0200 (Sun, 17 Nov 2019) $
#$Revision: 230551 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/74/7057446.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_7057446
loop_
_publ_author_name
'Dutta, Basudeb'
'Dey, Arka'
'Naskar, Kaushik'
'Maity, Suvendu'
'Ahmed, Faruk'
'Islam, Sakhiul'
'Sinha, Chittaranjan'
'Ghosh, Prasanta'
'Ray, Partha Pratim'
'Mir, Mohammad Hedayetullah'
_publ_section_title
;
 Two isostructural linear coordination polymers: the size of the metal ion
 impacts the electrical conductivity
;
_journal_issue                   12
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              10309
_journal_paper_doi               10.1039/C8NJ01109E
_journal_volume                  42
_journal_year                    2018
_chemical_formula_moiety         'C30 H26 N2 O6 Zn'
_chemical_formula_sum            'C30 H26 N2 O6 Zn'
_chemical_formula_weight         575.90
_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_date             2018-04-18
_audit_creation_method
;
Olex2 1.2
(compiled 2018.04.03 svn.r3497 for OlexSys, GUI svn.r5486)
;
_audit_update_record
;
2018-04-20 deposited with the CCDC.
2018-05-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 115.385(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.8300(5)
_cell_length_b                   32.8664(17)
_cell_length_c                   9.1401(5)
_cell_measurement_reflns_used    9852
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      26.36
_cell_measurement_theta_min      2.62
_cell_volume                     2667.8(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      294.62
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0339
_diffrn_reflns_av_unetI/netI     0.0204
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            18532
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.383
_diffrn_reflns_theta_min         3.857
_exptl_absorpt_coefficient_mu    0.968
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.434
_exptl_crystal_description       prism
_exptl_crystal_F_000             1192
_exptl_crystal_size_max          0.427
_exptl_crystal_size_mid          0.085
_exptl_crystal_size_min          0.045
_exptl_transmission_factor_max   0.741
_exptl_transmission_factor_min   0.654
_refine_diff_density_max         0.341
_refine_diff_density_min         -0.410
_refine_diff_density_rms         0.050
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.112
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     256
_refine_ls_number_reflns         2710
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.110
_refine_ls_R_factor_all          0.0377
_refine_ls_R_factor_gt           0.0337
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0281P)²+4.2628P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0791
_refine_ls_wR_factor_ref         0.0831
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2500
_reflns_number_total             2710
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8nj01109e2.cif
_cod_data_source_block           708ext_0m_a
_cod_depositor_comments
'Adding full bibliography for 7057445--7057446.cif.'
_cod_database_code               7057446
_shelx_shelxl_version_number     2018/3
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Rigid body (RIGU) restrains
 N2, C14, C15, C16, C17, C18
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3. Others
 Fixed Sof: N1(0.5) C5(0.5) H5(0.5) C4(0.5) H4(0.5) C3(0.5) C2(0.5) H2(0.5)
 C1(0.5) H1(0.5) N2(0.5) C18(0.5) H18(0.5) C17(0.5) H17(0.5) C16(0.5) C15(0.5)
 H15(0.5) C14(0.5) H14(0.5) C6(0.5) H6(0.5) C7(0.5) H7(0.5) C8(0.5) C13(0.5)
 H13(0.5) C12(0.5) H12(0.5) C11(0.5) H11(0.5) C10(0.5) H10(0.5) C9(0.5) H9(0.5)
 C19(0.5) H19(0.5) C20(0.5) H20(0.5) C21(0.5) C26(0.5) H26(0.5) C25(0.5)
 H25(0.5) C24(0.5) H24(0.5) C23(0.5) H23(0.5) C22(0.5) H22(0.5)
4.a Rotating group:
 O1(H1A,H1B)
4.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C4(H4), C2(H2), C1(H1), C18(H18), C17(H17), C15(H15), C14(H14),
 C6(H6), C7(H7), C13(H13), C12(H12), C11(H11), C10(H10), C9(H9), C19(H19),
 C20(H20), C26(H26), C25(H25), C24(H24), C23(H23), C22(H22)
4.c Fitted hexagon refined as free rotating group:
 N1(C5,C4,C3,C2,C1), N2(C18,C17,C16,C15,C14), C8(C13,C12,C11,C10,C9), C21(C26,
 C25,C24,C23,C22)
;
_olex2_submission_special_instructions 'No special instructions were received'
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.500000 0.72611(2) 0.750000 0.02737(11) Uani 1 2 d S T P . .
O1 O 0.41314(15) 0.72286(4) 0.49659(17) 0.0354(3) Uani 1 1 d . . . . .
H1A H 0.485912 0.719577 0.467879 0.053 Uiso 1 1 d GR . . . .
H1B H 0.370898 0.745246 0.445959 0.053 Uiso 1 1 d GR . . . .
O3 O 0.31023(16) 0.69925(6) 0.9710(2) 0.0520(4) Uani 1 1 d . . . . .
C27 C 0.23181(19) 0.71109(6) 0.8330(2) 0.0299(4) Uani 1 1 d . . . . .
C28 C 0.0666(2) 0.70929(6) 0.7738(2) 0.0328(4) Uani 1 1 d . . . . .
O2 O 0.27618(14) 0.72555(4) 0.73225(17) 0.0328(3) Uani 1 1 d . . . A -1
N1 N 0.4935(10) 0.66087(5) 0.7344(9) 0.0326(10) Uani 0.5 1 d . . . A -1
C5 C 0.5925(7) 0.63691(11) 0.8604(6) 0.0294(10) Uani 0.5 1 d G . . A -1
H5 H 0.665076 0.649093 0.952670 0.035 Uiso 0.5 1 calc R . . A -1
C4 C 0.5830(3) 0.59475(10) 0.8484(3) 0.0394(12) Uani 0.5 1 d G . . A -1
H4 H 0.649159 0.578722 0.932747 0.047 Uiso 0.5 1 calc R . . A -1
C3 C 0.4745(4) 0.57655(6) 0.7105(3) 0.0352(12) Uani 0.5 1 d G . . A -1
C2 C 0.3755(5) 0.60050(14) 0.5845(4) 0.0469(15) Uani 0.5 1 d G . . A -1
H2 H 0.302950 0.588324 0.492176 0.056 Uiso 0.5 1 calc R . . A -1
C1 C 0.3851(8) 0.64267(13) 0.5964(8) 0.058(2) Uani 0.5 1 d G . . A -1
H1 H 0.318864 0.658695 0.512097 0.070 Uiso 0.5 1 calc R . . A -1
N2 N 0.4994(11) 0.79116(5) 0.7590(14) 0.0339(10) Uani 0.5 1 d . U . A -1
C18 C 0.4234(9) 0.80916(14) 0.8401(11) 0.0538(19) Uani 0.5 1 d G U . A -1
H18 H 0.379189 0.793010 0.891403 0.065 Uiso 0.5 1 calc R . . A -1
C17 C 0.4135(6) 0.85129(14) 0.8446(7) 0.0433(14) Uani 0.5 1 d G U . A -1
H17 H 0.362699 0.863333 0.898874 0.052 Uiso 0.5 1 calc R . . A -1
C16 C 0.4796(6) 0.87542(6) 0.7680(7) 0.0360(13) Uani 0.5 1 d G U . A -1
C15 C 0.5556(5) 0.85742(11) 0.6868(5) 0.0415(13) Uani 0.5 1 d G U . A -1
H15 H 0.599808 0.873570 0.635568 0.050 Uiso 0.5 1 calc R . . A -1
C14 C 0.5655(8) 0.81529(12) 0.6824(10) 0.0307(11) Uani 0.5 1 d G U . A -1
H14 H 0.616300 0.803247 0.628095 0.037 Uiso 0.5 1 calc R . . A -1
C6 C 0.4623(6) 0.53130(15) 0.6870(6) 0.0470(10) Uani 0.5 1 d . . . A -1
H6 H 0.399654 0.521852 0.584020 0.056 Uiso 0.5 1 calc R . . A -1
C7 C 0.5325(6) 0.50357(15) 0.7993(6) 0.0467(12) Uani 0.5 1 d . . . A -1
H7 H 0.595760 0.513379 0.901475 0.056 Uiso 0.5 1 calc R . . A -1
C8 C 0.5222(11) 0.45876(8) 0.7811(9) 0.038(2) Uani 0.5 1 d . . . A -1
C13 C 0.6135(12) 0.4338(3) 0.9080(11) 0.0538(19) Uani 0.5 1 d G . . A -1
H13 H 0.681956 0.445195 1.004652 0.065 Uiso 0.5 1 calc R . . A -1
C12 C 0.602(3) 0.3917(2) 0.890(2) 0.066(3) Uani 0.5 1 d G . . A -1
H12 H 0.663479 0.375023 0.975253 0.079 Uiso 0.5 1 calc R . . A -1
C11 C 0.500(3) 0.37467(9) 0.746(3) 0.0685(18) Uani 0.5 1 d G . . A -1
H11 H 0.492607 0.346542 0.734070 0.082 Uiso 0.5 1 calc R . . A -1
C10 C 0.409(2) 0.3996(3) 0.6190(19) 0.066(3) Uani 0.5 1 d G . . A -1
H10 H 0.340211 0.388232 0.522286 0.079 Uiso 0.5 1 calc R . . A -1
C9 C 0.4198(10) 0.4417(2) 0.6366(9) 0.0506(19) Uani 0.5 1 d G . . A -1
H9 H 0.358686 0.458404 0.551682 0.061 Uiso 0.5 1 calc R . . A -1
C19 C 0.4634(6) 0.92074(16) 0.7761(6) 0.0503(11) Uani 0.5 1 d . . . A -1
H19 H 0.399004 0.929709 0.819877 0.060 Uiso 0.5 1 calc R . . A -1
C20 C 0.5300(6) 0.94928(16) 0.7286(7) 0.0491(12) Uani 0.5 1 d . . . A -1
H20 H 0.595487 0.940698 0.685652 0.059 Uiso 0.5 1 calc R . . A -1
C21 C 0.510(3) 0.99377(9) 0.737(3) 0.047(3) Uani 0.5 1 d . . . A -1
C26 C 0.408(2) 1.00928(18) 0.792(2) 0.068(3) Uani 0.5 1 d G . . A -1
H26 H 0.350367 0.991673 0.821517 0.082 Uiso 0.5 1 calc R . . A -1
C25 C 0.3931(15) 1.0511(2) 0.802(2) 0.073(3) Uani 0.5 1 d G . . A -1
H25 H 0.325103 1.061486 0.838259 0.088 Uiso 0.5 1 calc R . . A -1
C24 C 0.4795(15) 1.07743(10) 0.757(2) 0.050(3) Uani 0.5 1 d G . . A -1
H24 H 0.469384 1.105413 0.763982 0.060 Uiso 0.5 1 calc R . . A -1
C23 C 0.5811(12) 1.06192(17) 0.7027(18) 0.059(2) Uani 0.5 1 d G . . A -1
H23 H 0.638930 1.079528 0.672962 0.071 Uiso 0.5 1 calc R . . A -1
C22 C 0.5962(19) 1.02009(19) 0.693(2) 0.059(2) Uani 0.5 1 d G . . A -1
H22 H 0.664196 1.009715 0.656220 0.071 Uiso 0.5 1 calc R . . A -1
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'
Zn Zn 0.2839 1.4301 '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'
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
O1 Zn1 O1 174.17(8) 2_656
O1 Zn1 O2 90.11(5) 2_656
O1 Zn1 O2 89.84(5) .
O1 Zn1 N1 83.6(2) .
O1 Zn1 N1 90.5(2) 2_656
O1 Zn1 N2 95.0(3) .
O1 Zn1 N2 90.9(3) 2_656
O2 Zn1 N1 89.2(3) .
O2 Zn1 N2 89.5(2) .
N2 Zn1 N1 178.1(4) .
Zn1 O1 H1A 110.0 .
Zn1 O1 H1B 114.7 .
H1A O1 H1B 102.2 .
O3 C27 C28 118.18(17) .
O3 C27 O2 127.27(17) .
O2 C27 C28 114.54(16) .
C28 C28 C27 177.70(11) 2_556
C27 O2 Zn1 127.72(12) .
C5 N1 Zn1 121.3(4) .
C5 N1 C1 120.0 .
C1 N1 Zn1 118.6(4) .
N1 C5 H5 120.0 .
C4 C5 N1 120.0 .
C4 C5 H5 120.0 .
C5 C4 H4 120.0 .
C5 C4 C3 120.0 .
C3 C4 H4 120.0 .
C4 C3 C2 120.0 .
C4 C3 C6 122.7(3) .
C2 C3 C6 117.3(3) .
C3 C2 H2 120.0 .
C1 C2 C3 120.0 .
C1 C2 H2 120.0 .
N1 C1 H1 120.0 .
C2 C1 N1 120.0 .
C2 C1 H1 120.0 .
C18 N2 Zn1 117.2(4) .
C18 N2 C14 120.0 .
C14 N2 Zn1 122.8(4) .
N2 C18 H18 120.0 .
N2 C18 C17 120.0 .
C17 C18 H18 120.0 .
C18 C17 H17 120.0 .
C16 C17 C18 120.0 .
C16 C17 H17 120.0 .
C17 C16 C19 117.3(3) .
C15 C16 C17 120.0 .
C15 C16 C19 122.7(3) .
C16 C15 H15 120.0 .
C16 C15 C14 120.0 .
C14 C15 H15 120.0 .
N2 C14 H14 120.0 .
C15 C14 N2 120.0 .
C15 C14 H14 120.0 .
C3 C6 H6 117.0 .
C7 C6 C3 126.1(4) .
C7 C6 H6 117.0 .
C6 C7 H7 116.2 .
C6 C7 C8 127.6(4) .
C8 C7 H7 116.2 .
C13 C8 C7 120.3(5) .
C13 C8 C9 120.0 .
C9 C8 C7 119.7(5) .
C8 C13 H13 120.0 .
C12 C13 C8 120.0 .
C12 C13 H13 120.0 .
C13 C12 H12 120.0 .
C13 C12 C11 120.0 .
C11 C12 H12 120.0 .
C12 C11 H11 120.0 .
C10 C11 C12 120.0 .
C10 C11 H11 120.0 .
C11 C10 H10 120.0 .
C11 C10 C9 120.0 .
C9 C10 H10 120.0 .
C8 C9 H9 120.0 .
C10 C9 C8 120.0 .
C10 C9 H9 120.0 .
C16 C19 H19 116.2 .
C20 C19 C16 127.6(4) .
C20 C19 H19 116.2 .
C19 C20 H20 117.0 .
C19 C20 C21 126.0(7) .
C21 C20 H20 117.0 .
C26 C21 C20 120.9(8) .
C26 C21 C22 120.0 .
C22 C21 C20 119.1(8) .
C21 C26 H26 120.0 .
C21 C26 C25 120.0 .
C25 C26 H26 120.0 .
C26 C25 H25 120.0 .
C24 C25 C26 120.0 .
C24 C25 H25 120.0 .
C25 C24 H24 120.0 .
C25 C24 C23 120.0 .
C23 C24 H24 120.0 .
C24 C23 H23 120.0 .
C24 C23 C22 120.0 .
C22 C23 H23 120.0 .
C21 C22 H22 120.0 .
C23 C22 C21 120.0 .
C23 C22 H22 120.0 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O1 2.0999(14) 2_656
Zn1 O1 2.0999(14) .
Zn1 O2 2.1357(12) .
Zn1 N1 2.1480(19) .
Zn1 N2 2.1396(18) .
O1 H1A 0.8678 .
O1 H1B 0.8737 .
O3 C27 1.226(2) .
C27 C28 1.477(2) .
C27 O2 1.268(2) .
C28 C28 1.189(4) 2_556
N1 C5 1.3900 .
N1 C1 1.3900 .
C5 H5 0.9300 .
C5 C4 1.3900 .
C4 H4 0.9300 .
C4 C3 1.3900 .
C3 C2 1.3900 .
C3 C6 1.500(5) .
C2 H2 0.9300 .
C2 C1 1.3900 .
C1 H1 0.9300 .
N2 C18 1.3900 .
N2 C14 1.3900 .
C18 H18 0.9300 .
C18 C17 1.3900 .
C17 H17 0.9300 .
C17 C16 1.3900 .
C16 C15 1.3900 .
C16 C19 1.503(5) .
C15 H15 0.9300 .
C15 C14 1.3900 .
C14 H14 0.9300 .
C6 H6 0.9300 .
C6 C7 1.324(6) .
C7 H7 0.9300 .
C7 C8 1.481(5) .
C8 C13 1.3900 .
C8 C9 1.3900 .
C13 H13 0.9300 .
C13 C12 1.3900 .
C12 H12 0.9300 .
C12 C11 1.3900 .
C11 H11 0.9300 .
C11 C10 1.3900 .
C10 H10 0.9300 .
C10 C9 1.3900 .
C9 H9 0.9300 .
C19 H19 0.9300 .
C19 C20 1.319(6) .
C20 H20 0.9300 .
C20 C21 1.482(6) .
C21 C26 1.3900 .
C21 C22 1.3900 .
C26 H26 0.9300 .
C26 C25 1.3900 .
C25 H25 0.9300 .
C25 C24 1.3900 .
C24 H24 0.9300 .
C24 C23 1.3900 .
C23 H23 0.9300 .
C23 C22 1.3900 .
C22 H22 0.9300 .
