#------------------------------------------------------------------------------
#$Date: 2019-11-23 10:22:24 +0200 (Sat, 23 Nov 2019) $
#$Revision: 232855 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/82/4348270.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_4348270
loop_
_publ_author_name
'Wang, Yan-Ning'
'Yu, Jie-Hui'
'Xu, Ji-Qing'
_publ_section_title
;
 In situ synthesis and structural characterization of a series of
 acylhydrazidate-extended Ln3+and Zn2+coordination polymers
;
_journal_issue                   9
_journal_name_full               'Inorg. Chem. Front.'
_journal_page_first              673
_journal_paper_doi               10.1039/C4QI00100A
_journal_volume                  1
_journal_year                    2014
_chemical_formula_sum            'C11 H9 N12 O2 Zn2'
_chemical_formula_weight         472.04
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_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-97
_cell_angle_alpha                90.00
_cell_angle_beta                 117.390(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.3935(6)
_cell_length_b                   13.3918(7)
_cell_length_c                   10.3258(6)
_cell_measurement_temperature    293(2)
_cell_volume                     1521.66(15)
_computing_cell_refinement       'Bruker SMAR'
_computing_data_collection       'Bruker SMAR'
_computing_data_reduction        'Bruker SMAR'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 9.00cm
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and 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  0.0276
_diffrn_reflns_av_sigmaI/netI    0.0241
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            4199
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.40
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    3.194
_exptl_absorpt_correction_T_max  0.750
_exptl_absorpt_correction_T_min  0.688
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.060
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             940
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.357
_refine_diff_density_min         -0.251
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     139
_refine_ls_number_reflns         1352
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0259
_refine_ls_R_factor_gt           0.0214
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0271P)²+2.6228P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0547
_refine_ls_wR_factor_ref         0.0565
_reflns_number_gt                1178
_reflns_number_total             1352
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4qi00100a2.cif
_cod_data_source_block           3
_cod_original_cell_volume        1521.66(14)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4348270
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Zn1 Zn 0.16564(3) 0.37671(2) 0.88703(3) 0.01748(11) Uani 1 1 d .
O1 O 0.17083(15) 0.18522(13) 1.03000(18) 0.0225(4) Uani 1 1 d .
N1 N 0.04863(18) 0.26232(15) 0.8208(2) 0.0175(4) Uani 1 1 d .
N2 N 0.1529(2) 0.55507(16) 1.2079(2) 0.0223(5) Uani 1 1 d .
N3 N 0.1406(2) 0.62097(16) 1.1007(2) 0.0282(5) Uani 1 1 d .
N4 N 0.1394(2) 0.57285(16) 0.9924(2) 0.0261(5) Uani 1 1 d .
N5 N 0.15149(19) 0.47264(15) 1.0243(2) 0.0210(5) Uani 1 1 d .
N6 N 0.1801(3) 0.3783(2) 1.2314(3) 0.0365(7) Uani 1 1 d .
C1 C 0.0870(2) 0.17829(19) 0.8953(3) 0.0193(5) Uani 1 1 d .
C2 C 0.0388(2) 0.08343(19) 0.8253(3) 0.0219(6) Uani 1 1 d .
C3 C 0.0738(3) -0.0078(2) 0.9001(3) 0.0290(7) Uani 1 1 d .
C4 C 0.0365(3) -0.0974(2) 0.8256(4) 0.0359(7) Uani 1 1 d .
C5 C 0.0761(5) -0.1951(4) 0.8922(7) 0.0363(15) Uani 0.50 1 d P
H5A H 0.0385 -0.2460 0.8198 0.080 Uiso 0.50 1 calc PR
H5B H 0.0531 -0.2036 0.9685 0.080 Uiso 0.50 1 calc PR
H5C H 0.1628 -0.2000 0.9323 0.080 Uiso 0.50 1 calc PR
C6 C 0.1605(2) 0.46422(19) 1.1578(3) 0.0204(5) Uani 1 1 d .
H2 H 0.123(2) -0.0092(19) 0.997(3) 0.016(7) Uiso 1 1 d .
H1 H 0.166(3) 0.377(2) 1.293(4) 0.022(9) Uiso 1 1 d .
H0 H 0.174(3) 0.328(2) 1.189(3) 0.027(9) 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
N5 Zn1 O1 111.82(8) . 7_557
N5 Zn1 N1 116.90(9) . .
O1 Zn1 N1 105.27(8) 7_557 .
N5 Zn1 N2 111.70(9) . 6_565
O1 Zn1 N2 102.75(8) 7_557 6_565
N1 Zn1 N2 107.26(8) . 6_565
C1 O1 Zn1 125.92(16) . 7_557
C1 N1 N1 120.86(14) . 2_556
C1 N1 Zn1 116.27(16) . .
N1 N1 Zn1 119.73(11) 2_556 .
C6 N2 N3 105.9(2) . .
C6 N2 Zn1 141.25(18) . 6_566
N3 N2 Zn1 112.66(15) . 6_566
N4 N3 N2 109.5(2) . .
N3 N4 N5 109.0(2) . .
C6 N5 N4 106.1(2) . .
C6 N5 Zn1 133.73(18) . .
N4 N5 Zn1 119.89(16) . .
O1 C1 N1 117.3(2) . .
O1 C1 C2 122.6(2) . .
N1 C1 C2 120.1(2) . .
C2 C2 C3 119.39(17) 2_556 .
C2 C2 C1 117.93(14) 2_556 .
C3 C2 C1 122.5(2) . .
C4 C3 C2 120.6(3) . .
C3 C4 C4 119.97(18) . 2_556
C3 C4 C5 124.2(4) . .
C4 C4 C5 115.6(3) 2_556 .
N5 C6 N6 124.5(3) . .
N5 C6 N2 109.5(2) . .
N6 C6 N2 125.9(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 N5 1.979(2) .
Zn1 O1 1.9828(17) 7_557
Zn1 N1 2.001(2) .
Zn1 N2 2.003(2) 6_565
O1 C1 1.301(3) .
O1 Zn1 1.9828(17) 7_557
N1 C1 1.322(3) .
N1 N1 1.404(4) 2_556
N2 C6 1.343(3) .
N2 N3 1.369(3) .
N2 Zn1 2.003(2) 6_566
N3 N4 1.285(3) .
N4 N5 1.373(3) .
N5 C6 1.335(3) .
N6 C6 1.339(4) .
C1 C2 1.448(4) .
C2 C2 1.403(5) 2_556
C2 C3 1.403(4) .
C3 C4 1.385(4) .
C4 C4 1.398(7) 2_556
C4 C5 1.454(6) .
