#------------------------------------------------------------------------------
#$Date: 2016-03-26 22:20:56 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180501 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/70/7217058.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_7217058
loop_
_publ_author_name
'Banerjee, Subarna'
'Rajakannu, Palanisamy'
'Butcher, Raymond J.'
'Murugavel, Ramaswamy'
_publ_section_title
;
 Auxiliary ligand-aided tuning of aggregation of transition metal
 benzoates: isolation of four different types of coordination polymers
;
_journal_issue                   36
_journal_name_full               CrystEngComm
_journal_page_first              8429
_journal_paper_doi               10.1039/C4CE01043D
_journal_volume                  16
_journal_year                    2014
_chemical_formula_moiety         'C42 H54 N4 O4 Zn1'
_chemical_formula_sum            'C42 H54 N2 O4 Zn'
_chemical_formula_weight         716.24
_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                90.00
_cell_angle_beta                 98.784(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.0429(9)
_cell_length_b                   11.3433(5)
_cell_length_c                   14.8837(7)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     2009.4(2)
_computing_cell_refinement       'CAD4 Express (Enraf Nonius, 1994)'
_computing_data_collection       'CAD4 Express (Enraf Nonius, 1994)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Enraf Nonius TurboCAD4'
_diffrn_measurement_method       'non-profiled omega 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  0.0132
_diffrn_reflns_av_sigmaI/netI    0.0273
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            1962
_diffrn_reflns_theta_full        24.97
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         1.38
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.652
_exptl_absorpt_correction_T_max  0.8807
_exptl_absorpt_correction_T_min  0.8041
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   'North et al., 1968'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.184
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blocks
_exptl_crystal_F_000             764
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.285
_refine_diff_density_min         -0.219
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     126
_refine_ls_number_reflns         1865
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0504
_refine_ls_R_factor_gt           0.0383
_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)+(0.0625P)²+1.3938P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1023
_refine_ls_wR_factor_ref         0.1075
_reflns_number_gt                1671
_reflns_number_total             1865
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ce01043d2.cif
_cod_data_source_block           rm135a
_cod_depositor_comments
'Adding full bibliography for 7217053--7217061.cif.'
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               7217058
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 0.0000 0.0362(2) Uani 1 4 d S
O1 O 0.13885(19) 0.0000 -0.07649(15) 0.0426(5) Uani 1 2 d S
O2 O -0.03623(19) 0.0000 -0.14502(15) 0.0458(6) Uani 1 2 d S
N1 N 0.0000 -0.1878(2) 0.0000 0.0404(6) Uani 1 2 d S
C1 C 0.0677(3) 0.0000 -0.1484(2) 0.0421(8) Uani 1 2 d S
C2 C 0.1086(3) 0.0000 -0.2400(3) 0.0560(10) Uani 1 2 d S
C3 C 0.1264(3) -0.1072(3) -0.2810(2) 0.0735(9) Uani 1 1 d .
C4 C 0.1659(3) -0.1032(4) -0.3646(2) 0.0979(14) Uani 1 1 d .
H4 H 0.1794 -0.1741 -0.3925 0.117 Uiso 1 1 calc R
C5 C 0.1855(4) 0.0000 -0.4075(3) 0.104(2) Uani 1 2 d S
C6 C 0.1005(4) -0.2245(4) -0.2379(3) 0.0994(13) Uani 1 1 d .
H6 H 0.0891 -0.2083 -0.1753 0.119 Uiso 1 1 calc R
C7 C -0.0056(5) -0.2775(6) -0.2866(6) 0.188(3) Uani 1 1 d .
H7A H -0.0202 -0.3505 -0.2580 0.282 Uiso 1 1 calc R
H7B H 0.0022 -0.2918 -0.3488 0.282 Uiso 1 1 calc R
H7C H -0.0669 -0.2241 -0.2841 0.282 Uiso 1 1 calc R
C8 C 0.1954(5) -0.3129(5) -0.2341(4) 0.150(2) Uani 1 1 d .
H8A H 0.2632 -0.2790 -0.2021 0.225 Uiso 1 1 calc R
H8B H 0.2063 -0.3330 -0.2948 0.225 Uiso 1 1 calc R
H8C H 0.1768 -0.3826 -0.2030 0.225 Uiso 1 1 calc R
C9 C 0.2268(5) 0.0000 -0.4996(4) 0.154(4) Uani 1 2 d S
H9 H 0.2268 0.0864 -0.4996 0.185 Uiso 0.50 1 calc PR
C10 C 0.3435(5) 0.0000 -0.4945(4) 0.139(3) Uani 1 2 d S
H10A H 0.3779 0.0000 -0.4319 0.209 Uiso 1 2 calc SR
H10B H 0.3665 0.0691 -0.5241 0.209 Uiso 0.50 1 calc PR
H10C H 0.3665 -0.0691 -0.5241 0.209 Uiso 0.50 1 calc PR
C11 C 0.1495(6) 0.0000 -0.5723(4) 0.193(6) Uani 1 2 d S
H11A H 0.0763 0.0000 -0.5542 0.289 Uiso 1 2 calc SR
H11B H 0.1579 -0.0691 -0.6079 0.289 Uiso 0.50 1 calc PR
H11C H 0.1579 0.0691 -0.6079 0.289 Uiso 0.50 1 calc PR
C21 C 0.0930(2) -0.2491(2) 0.0262(2) 0.0606(8) Uani 1 1 d .
H21 H 0.1594 -0.2080 0.0444 0.073 Uiso 1 1 calc R
C22 C 0.0963(2) -0.3707(2) 0.0278(2) 0.0612(8) Uani 1 1 d .
H22 H 0.1636 -0.4096 0.0477 0.073 Uiso 1 1 calc R
C23 C 0.0000 -0.4341(2) 0.0000 0.0387(7) Uani 1 2 d S
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 N1 180.0 5 .
N1 Zn1 O2 90.0 5 5
N1 Zn1 O2 90.0 . 5
N1 Zn1 O2 90.0 5 .
N1 Zn1 O2 90.0 . .
O2 Zn1 O2 180.00(2) 5 .
N1 Zn1 O1 90.0 5 5
N1 Zn1 O1 90.0 . 5
O2 Zn1 O1 61.50(9) 5 5
O2 Zn1 O1 118.50(9) . 5
N1 Zn1 O1 90.0 5 .
N1 Zn1 O1 90.0 . .
O2 Zn1 O1 118.50(9) 5 .
O2 Zn1 O1 61.50(9) . .
O1 Zn1 O1 180.00(10) 5 .
N1 Zn1 C1 90.0 5 .
N1 Zn1 C1 90.0 . .
O2 Zn1 C1 149.31(10) 5 .
O2 Zn1 C1 30.69(10) . .
O1 Zn1 C1 149.19(10) 5 .
O1 Zn1 C1 30.81(10) . .
N1 Zn1 C1 90.0 5 5
N1 Zn1 C1 90.0 . 5
O2 Zn1 C1 30.69(10) 5 5
O2 Zn1 C1 149.31(10) . 5
O1 Zn1 C1 30.81(10) 5 5
O1 Zn1 C1 149.19(10) . 5
C1 Zn1 C1 180.00(15) . 5
C1 O1 Zn1 88.11(19) . .
C1 O2 Zn1 89.42(19) . .
C21 N1 C21 116.7(3) 2 .
C21 N1 Zn1 121.67(14) 2 .
C21 N1 Zn1 121.67(14) . .
O2 C1 O1 121.0(3) . .
O2 C1 C2 119.8(3) . .
O1 C1 C2 119.3(3) . .
O2 C1 Zn1 59.89(17) . .
O1 C1 Zn1 61.07(17) . .
C2 C1 Zn1 179.7(3) . .
C3 C2 C3 121.8(4) . 6
C3 C2 C1 119.10(19) . .
C3 C2 C1 119.10(19) 6 .
C2 C3 C4 117.2(4) . .
C2 C3 C6 121.4(3) . .
C4 C3 C6 121.3(3) . .
C5 C4 C3 123.2(4) . .
C5 C4 H4 118.4 . .
C3 C4 H4 118.4 . .
C4 C5 C4 117.3(4) . 6
C4 C5 C9 121.4(2) . .
C4 C5 C9 121.4(2) 6 .
C7 C6 C8 109.6(4) . .
C7 C6 C3 111.2(4) . .
C8 C6 C3 113.0(4) . .
C7 C6 H6 107.6 . .
C8 C6 H6 107.6 . .
C3 C6 H6 107.6 . .
C6 C7 H7A 109.5 . .
C6 C7 H7B 109.5 . .
H7A C7 H7B 109.5 . .
C6 C7 H7C 109.5 . .
H7A C7 H7C 109.5 . .
H7B C7 H7C 109.5 . .
C6 C8 H8A 109.5 . .
C6 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
C6 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
C11 C9 C10 128.7(5) . .
C11 C9 C5 116.8(5) . .
C10 C9 C5 114.5(5) . .
C11 C9 H9 90.0 . .
C10 C9 H9 90.0 . .
C5 C9 H9 90.0 . .
C9 C10 H10A 109.5 . .
C9 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
C9 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
C9 C11 H11A 109.5 . .
C9 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
C9 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
N1 C21 C22 123.5(2) . .
N1 C21 H21 118.3 . .
C22 C21 H21 118.3 . .
C23 C22 C21 119.7(2) . .
C23 C22 H22 120.1 . .
C21 C22 H22 120.1 . .
C22 C23 C22 116.9(3) . 2
C22 C23 C23 121.53(15) . 5_545
C22 C23 C23 121.53(15) 2 5_545
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 N1 2.130(2) 5
Zn1 N1 2.130(2) .
Zn1 O2 2.136(2) 5
Zn1 O2 2.136(2) .
Zn1 O1 2.162(2) 5
Zn1 O1 2.162(2) .
Zn1 C1 2.469(3) .
Zn1 C1 2.469(3) 5
O1 C1 1.265(4) .
O2 C1 1.260(4) .
N1 C21 1.325(3) 2
N1 C21 1.325(3) .
C1 C2 1.518(5) .
C2 C3 1.392(4) .
C2 C3 1.392(4) 6
C3 C4 1.400(4) .
C3 C6 1.529(6) .
C4 C5 1.371(5) .
C4 H4 0.9300 .
C5 C4 1.371(5) 6
C5 C9 1.528(6) .
C6 C7 1.495(7) .
C6 C8 1.515(6) .
C6 H6 0.9800 .
C7 H7A 0.9600 .
C7 H7B 0.9600 .
C7 H7C 0.9600 .
C8 H8A 0.9600 .
C8 H8B 0.9600 .
C8 H8C 0.9600 .
C9 C11 1.316(8) .
C9 C10 1.395(8) .
C9 H9 0.9800 .
C10 H10A 0.9600 .
C10 H10B 0.9600 .
C10 H10C 0.9600 .
C11 H11A 0.9600 .
C11 H11B 0.9600 .
C11 H11C 0.9600 .
C21 C22 1.381(4) .
C21 H21 0.9300 .
C22 C23 1.374(3) .
C22 H22 0.9300 .
C23 C22 1.374(3) 2
C23 C23 1.496(6) 5_545
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
N1 Zn1 O1 C1 -90.0 5 .
N1 Zn1 O1 C1 90.0 . .
O2 Zn1 O1 C1 180.0 5 .
O2 Zn1 O1 C1 0.0 . .
O1 Zn1 O1 C1 -47(43) 5 .
C1 Zn1 O1 C1 180.0 5 .
N1 Zn1 O2 C1 90.0 5 .
N1 Zn1 O2 C1 -90.0 . .
O2 Zn1 O2 C1 96(100) 5 .
O1 Zn1 O2 C1 180.0 5 .
O1 Zn1 O2 C1 0.0 . .
C1 Zn1 O2 C1 180.0 5 .
N1 Zn1 N1 C21 0(17) 5 2
O2 Zn1 N1 C21 112.83(19) 5 2
O2 Zn1 N1 C21 -67.17(19) . 2
O1 Zn1 N1 C21 51.33(19) 5 2
O1 Zn1 N1 C21 -128.67(19) . 2
C1 Zn1 N1 C21 -97.86(19) . 2
C1 Zn1 N1 C21 82.14(19) 5 2
N1 Zn1 N1 C21 0(100) 5 .
O2 Zn1 N1 C21 -67.17(19) 5 .
O2 Zn1 N1 C21 112.83(19) . .
O1 Zn1 N1 C21 -128.67(19) 5 .
O1 Zn1 N1 C21 51.33(19) . .
C1 Zn1 N1 C21 82.14(19) . .
C1 Zn1 N1 C21 -97.86(19) 5 .
Zn1 O2 C1 O1 0.0 . .
Zn1 O2 C1 C2 180.0 . .
Zn1 O1 C1 O2 0.0 . .
Zn1 O1 C1 C2 180.0 . .
N1 Zn1 C1 O2 -90.0 5 .
N1 Zn1 C1 O2 90.0 . .
O2 Zn1 C1 O2 180.0 5 .
O1 Zn1 C1 O2 0.0 5 .
O1 Zn1 C1 O2 180.0 . .
C1 Zn1 C1 O2 -58(100) 5 .
N1 Zn1 C1 O1 90.0 5 .
N1 Zn1 C1 O1 -90.0 . .
O2 Zn1 C1 O1 0.0 5 .
O2 Zn1 C1 O1 180.0 . .
O1 Zn1 C1 O1 180.0 5 .
C1 Zn1 C1 O1 122(100) 5 .
N1 Zn1 C1 C2 -90.00(5) 5 .
N1 Zn1 C1 C2 90.00(5) . .
O2 Zn1 C1 C2 180.00(5) 5 .
O2 Zn1 C1 C2 0.00(5) . .
O1 Zn1 C1 C2 0.00(5) 5 .
O1 Zn1 C1 C2 180.00(5) . .
C1 Zn1 C1 C2 -58(100) 5 .
O2 C1 C2 C3 -89.8(3) . .
O1 C1 C2 C3 90.2(3) . .
Zn1 C1 C2 C3 -89.8(4) . .
O2 C1 C2 C3 89.8(3) . 6
O1 C1 C2 C3 -90.2(3) . 6
Zn1 C1 C2 C3 89.8(4) . 6
C3 C2 C3 C4 1.5(6) 6 .
C1 C2 C3 C4 -179.0(3) . .
C3 C2 C3 C6 -176.6(3) 6 .
C1 C2 C3 C6 2.9(6) . .
C2 C3 C4 C5 -1.1(6) . .
C6 C3 C4 C5 177.1(4) . .
C3 C4 C5 C4 0.6(8) . 6
C3 C4 C5 C9 -179.0(5) . .
C2 C3 C6 C7 104.4(5) . .
C4 C3 C6 C7 -73.6(6) . .
C2 C3 C6 C8 -131.9(4) . .
C4 C3 C6 C8 50.1(5) . .
C4 C5 C9 C11 89.8(5) . .
C4 C5 C9 C11 -89.8(5) 6 .
C4 C5 C9 C10 -90.2(5) . .
C4 C5 C9 C10 90.2(5) 6 .
C21 N1 C21 C22 -0.5(3) 2 .
Zn1 N1 C21 C22 179.5(3) . .
N1 C21 C22 C23 1.0(5) . .
C21 C22 C23 C22 -0.5(2) . 2
C21 C22 C23 C23 179.5(2) . 5_545
