#------------------------------------------------------------------------------
#$Date: 2016-02-20 18:35:30 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176787 $
#$URL: svn://www.crystallography.net/cod/cif/2/21/99/2219917.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2219917
loop_
_publ_author_name
'Chen, Yu-Ting'
'Li, Da-Cheng'
_publ_section_title
Bis[2-hydroxy-N'-(2-hydroxybenzoyl)benzohydrazitato]dipyridinecadmium(II)
_journal_coeditor_code           KP2188
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1466
_journal_paper_doi               10.1107/S1600536808034533
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Cd (C14 H11 N2 O4)2 (C5 H5 N)2]'
_chemical_formula_moiety         'C38 H32 Cd N6 O8'
_chemical_formula_sum            'C38 H32 Cd N6 O8'
_chemical_formula_weight         813.10
_chemical_name_systematic
;
Bis[2-hydroxy-N'-(2-hydroxybenzoyl)benzohydrazitato]dipyridinecadmium(II)
;
_space_group_IT_number           152
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'P 31 2"'
_symmetry_space_group_name_H-M   'P 31 2 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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   13.0380(10)
_cell_length_b                   13.0380(10)
_cell_length_c                   18.069(3)
_cell_measurement_reflns_used    5141
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      22.882
_cell_measurement_theta_min      2.888
_cell_volume                     2660.0(5)
_computing_cell_refinement       'SMART (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        'SAINT (Siemens, 1996)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD area-detector'
_diffrn_measurement_method       'φ and ω'
_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  0.0332
_diffrn_reflns_av_sigmaI/netI    0.0299
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            13955
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.80
_exptl_absorpt_coefficient_mu    0.678
_exptl_absorpt_correction_T_max  0.7972
_exptl_absorpt_correction_T_min  0.7731
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.523
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1242
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.35
_refine_diff_density_max         0.901
_refine_diff_density_min         -0.319
_refine_ls_abs_structure_details 'Flack  (1983), 1353 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.06(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     241
_refine_ls_number_reflns         3146
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.997
_refine_ls_R_factor_all          0.0387
_refine_ls_R_factor_gt           0.0274
_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)+(0.041P)²+0.5675P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0624
_refine_ls_wR_factor_ref         0.0714
_reflns_number_gt                2750
_reflns_number_total             3146
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            kp2188.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal' according
to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P312  1'
_cod_database_code               2219917
_cod_database_fobs_code          2219917
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z+1/3'
'-x+y, -x, z+2/3'
'y, x, -z'
'-x, -x+y, -z+1/3'
'x-y, -y, -z+2/3'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
Cd Cd1 1.0000 0.45722(2) 0.6667 0.04088(11) Uani d S 1
N N1 0.8620(2) 0.2612(2) 0.69499(15) 0.0387(7) Uani d . 1
N N2 0.8356(3) 0.2467(3) 0.77051(14) 0.0406(6) Uani d . 1
H H2 0.8005 0.1771 0.7897 0.049 Uiso calc R 1
N N3 0.8726(2) 0.5186(3) 0.61934(16) 0.0449(7) Uani d . 1
O O1 0.9119(2) 0.4418(2) 0.78506(13) 0.0517(7) Uani d . 1
O O2 0.7567(3) 0.1137(2) 0.88928(14) 0.0584(7) Uani d . 1
H H2A 0.7290 0.0561 0.9170 0.088 Uiso calc R 1
O O3 0.8013(3) 0.06392(19) 0.69676(12) 0.0558(6) Uani d . 1
O O4 0.9060(3) 0.0079(3) 0.59233(16) 0.0797(10) Uani d . 1
H H4 0.8760 0.0022 0.6331 0.120 Uiso calc R 1
C C1 0.8648(3) 0.3405(3) 0.81227(18) 0.0391(8) Uani d . 1
C C2 0.8409(3) 0.3228(3) 0.89327(19) 0.0403(8) Uani d . 1
C C3 0.7918(3) 0.2136(4) 0.9296(2) 0.0454(9) Uani d . 1
C C4 0.7786(4) 0.2086(4) 1.0058(2) 0.0548(10) Uani d . 1
H H4A 0.7467 0.1360 1.0298 0.066 Uiso calc R 1
C C5 0.8122(4) 0.3102(4) 1.0464(2) 0.0614(11) Uani d . 1
H H5 0.8012 0.3053 1.0974 0.074 Uiso calc R 1
C C6 0.8618(4) 0.4184(4) 1.0120(2) 0.0556(10) Uani d . 1
H H6 0.8858 0.4872 1.0393 0.067 Uiso calc R 1
C C7 0.8753(3) 0.4233(3) 0.9357(2) 0.0477(9) Uani d . 1
H H7 0.9085 0.4965 0.9123 0.057 Uiso calc R 1
C C8 0.8396(3) 0.1621(3) 0.66318(18) 0.0402(8) Uani d . 1
C C9 0.8647(3) 0.1680(3) 0.58281(18) 0.0415(8) Uani d . 1
C C10 0.9002(4) 0.0938(4) 0.5519(2) 0.0547(10) Uani d . 1
C C11 0.9321(4) 0.1039(4) 0.4769(2) 0.0687(13) Uani d . 1
H H11 0.9592 0.0562 0.4568 0.082 Uiso calc R 1
C C12 0.9225(4) 0.1852(4) 0.4338(2) 0.0673(12) Uani d . 1
H H12 0.9435 0.1926 0.3841 0.081 Uiso calc R 1
C C13 0.8832(4) 0.2547(4) 0.4624(2) 0.0629(12) Uani d . 1
H H13 0.8754 0.3080 0.4320 0.075 Uiso calc R 1
C C14 0.8542(3) 0.2472(4) 0.5364(2) 0.0516(9) Uani d . 1
H H14 0.8274 0.2958 0.5555 0.062 Uiso calc R 1
C C15 0.9145(4) 0.6185(4) 0.5806(2) 0.0550(10) Uani d . 1
H H15 0.9942 0.6587 0.5675 0.066 Uiso calc R 1
C C16 0.8437(4) 0.6645(4) 0.5591(2) 0.0636(12) Uani d . 1
H H16 0.8760 0.7358 0.5334 0.076 Uiso calc R 1
C C17 0.7270(4) 0.6045(4) 0.5759(2) 0.0627(12) Uani d . 1
H H17 0.6777 0.6335 0.5616 0.075 Uiso calc R 1
C C18 0.6827(3) 0.5002(4) 0.6144(2) 0.0591(11) Uani d . 1
H H18 0.6026 0.4570 0.6263 0.071 Uiso calc R 1
C C19 0.7572(3) 0.4610(3) 0.6349(2) 0.0535(9) Uani d . 1
H H19 0.7262 0.3903 0.6612 0.064 Uiso calc R 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'
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'
Cd Cd -0.8075 1.2024 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
N1 Cd1 N1 . 5_766 89.45(14)
N1 Cd1 N3 . 5_766 145.80(9)
N1 Cd1 N3 5_766 5_766 99.48(10)
N1 Cd1 N3 . . 99.48(10)
N1 Cd1 N3 5_766 . 145.80(9)
N3 Cd1 N3 5_766 . 91.48(14)
N1 Cd1 O1 . . 68.64(9)
N1 Cd1 O1 5_766 . 125.88(9)
N3 Cd1 O1 5_766 . 79.62(9)
N3 Cd1 O1 . . 87.84(9)
N1 Cd1 O1 . 5_766 125.88(9)
N1 Cd1 O1 5_766 5_766 68.64(9)
N3 Cd1 O1 5_766 5_766 87.84(9)
N3 Cd1 O1 . 5_766 79.62(9)
O1 Cd1 O1 . 5_766 162.04(12)
C8 N1 N2 . . 112.2(3)
C8 N1 Cd1 . . 131.0(2)
N2 N1 Cd1 . . 111.44(19)
C1 N2 N1 . . 119.7(3)
C1 N2 H2 . . 120.1
N1 N2 H2 . . 120.1
C15 N3 C19 . . 117.2(3)
C15 N3 Cd1 . . 120.9(2)
C19 N3 Cd1 . . 121.7(2)
C1 O1 Cd1 . . 113.9(2)
C3 O2 H2A . . 109.5
C10 O4 H4 . . 109.5
O1 C1 N2 . . 121.1(3)
O1 C1 C2 . . 120.4(3)
N2 C1 C2 . . 118.5(3)
C7 C2 C3 . . 118.0(3)
C7 C2 C1 . . 117.0(3)
C3 C2 C1 . . 124.9(3)
O2 C3 C4 . . 121.0(4)
O2 C3 C2 . . 119.2(3)
C4 C3 C2 . . 119.8(4)
C5 C4 C3 . . 120.8(4)
C5 C4 H4A . . 119.6
C3 C4 H4A . . 119.6
C6 C5 C4 . . 120.4(4)
C6 C5 H5 . . 119.8
C4 C5 H5 . . 119.8
C5 C6 C7 . . 118.8(4)
C5 C6 H6 . . 120.6
C7 C6 H6 . . 120.6
C2 C7 C6 . . 122.2(4)
C2 C7 H7 . . 118.9
C6 C7 H7 . . 118.9
O3 C8 N1 . . 124.5(3)
O3 C8 C9 . . 119.0(3)
N1 C8 C9 . . 116.4(3)
C10 C9 C14 . . 117.9(3)
C10 C9 C8 . . 120.1(3)
C14 C9 C8 . . 121.9(3)
O4 C10 C9 . . 122.1(3)
O4 C10 C11 . . 117.1(4)
C9 C10 C11 . . 120.7(4)
C12 C11 C10 . . 118.9(4)
C12 C11 H11 . . 120.5
C10 C11 H11 . . 120.5
C13 C12 C11 . . 121.0(4)
C13 C12 H12 . . 119.5
C11 C12 H12 . . 119.5
C12 C13 C14 . . 120.4(4)
C12 C13 H13 . . 119.8
C14 C13 H13 . . 119.8
C13 C14 C9 . . 120.9(4)
C13 C14 H14 . . 119.6
C9 C14 H14 . . 119.6
N3 C15 C16 . . 122.3(4)
N3 C15 H15 . . 118.8
C16 C15 H15 . . 118.8
C17 C16 C15 . . 119.2(4)
C17 C16 H16 . . 120.4
C15 C16 H16 . . 120.4
C16 C17 C18 . . 118.8(4)
C16 C17 H17 . . 120.6
C18 C17 H17 . . 120.6
C19 C18 C17 . . 119.1(4)
C19 C18 H18 . . 120.5
C17 C18 H18 . . 120.5
N3 C19 C18 . . 123.3(4)
N3 C19 H19 . . 118.3
C18 C19 H19 . . 118.3
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cd1 N1 . 2.331(3) y
Cd1 N1 5_766 2.331(3) ?
Cd1 N3 5_766 2.337(3) ?
Cd1 N3 . 2.337(3) y
Cd1 O1 . 2.389(2) y
Cd1 O1 5_766 2.389(2) ?
N1 C8 . 1.307(4) ?
N1 N2 . 1.397(4) ?
N2 C1 . 1.320(4) ?
N2 H2 . 0.8600 ?
N3 C15 . 1.332(5) ?
N3 C19 . 1.333(5) ?
O1 C1 . 1.245(4) y
O2 C3 . 1.357(4) y
O2 H2A . 0.8200 ?
O3 C8 . 1.271(4) y
O4 C10 . 1.371(5) ?
O4 H4 . 0.8200 ?
C1 C2 . 1.490(5) ?
C2 C7 . 1.385(5) ?
C2 C3 . 1.399(5) ?
C3 C4 . 1.384(5) ?
C4 C5 . 1.380(6) ?
C4 H4A . 0.9300 ?
C5 C6 . 1.372(6) ?
C5 H5 . 0.9300 ?
C6 C7 . 1.387(5) ?
C6 H6 . 0.9300 ?
C7 H7 . 0.9300 ?
C8 C9 . 1.482(4) ?
C9 C10 . 1.382(5) ?
C9 C14 . 1.389(5) ?
C10 C11 . 1.404(5) ?
C11 C12 . 1.371(6) ?
C11 H11 . 0.9300 ?
C12 C13 . 1.346(6) ?
C12 H12 . 0.9300 ?
C13 C14 . 1.380(5) ?
C13 H13 . 0.9300 ?
C14 H14 . 0.9300 ?
C15 C16 . 1.385(6) ?
C15 H15 . 0.9300 ?
C16 C17 . 1.352(6) ?
C16 H16 . 0.9300 ?
C17 C18 . 1.372(6) ?
C17 H17 . 0.9300 ?
C18 C19 . 1.356(6) ?
C18 H18 . 0.9300 ?
C19 H19 . 0.9300 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
O4 H4 O3 1 0.82 1.92 2.638(4) 144.9
N2 H2 O2 1 0.86 1.94 2.624(4) 135.3
O2 H2A O3 6_556 0.82 1.88 2.639(3) 152.7
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_site_symmetry_1
_geom_torsion
N1 Cd1 N1 C8 5_766 -39.3(3)
N3 Cd1 N1 C8 5_766 -145.5(3)
N3 Cd1 N1 C8 . 107.5(3)
O1 Cd1 N1 C8 . -168.6(3)
O1 Cd1 N1 C8 5_766 23.6(3)
N1 Cd1 N1 N2 5_766 112.3(2)
N3 Cd1 N1 N2 5_766 6.1(3)
N3 Cd1 N1 N2 . -100.9(2)
O1 Cd1 N1 N2 . -17.02(19)
O1 Cd1 N1 N2 5_766 175.09(18)
C8 N1 N2 C1 . 172.8(3)
Cd1 N1 N2 C1 . 15.7(3)
N1 Cd1 N3 C15 . -164.9(3)
N1 Cd1 N3 C15 5_766 -61.7(4)
N3 Cd1 N3 C15 5_766 47.6(3)
O1 Cd1 N3 C15 . 127.1(3)
O1 Cd1 N3 C15 5_766 -39.9(3)
N1 Cd1 N3 C19 . 20.6(3)
N1 Cd1 N3 C19 5_766 123.8(3)
N3 Cd1 N3 C19 5_766 -126.9(3)
O1 Cd1 N3 C19 . -47.3(3)
O1 Cd1 N3 C19 5_766 145.6(3)
N1 Cd1 O1 C1 . 19.5(2)
N1 Cd1 O1 C1 5_766 -53.3(3)
N3 Cd1 O1 C1 5_766 -147.5(3)
N3 Cd1 O1 C1 . 120.5(2)
O1 Cd1 O1 C1 5_766 166.0(2)
Cd1 O1 C1 N2 . -19.3(4)
Cd1 O1 C1 C2 . 160.3(2)
N1 N2 C1 O1 . 2.6(5)
N1 N2 C1 C2 . -177.0(3)
O1 C1 C2 C7 . -1.1(5)
N2 C1 C2 C7 . 178.5(3)
O1 C1 C2 C3 . -178.0(3)
N2 C1 C2 C3 . 1.6(5)
C7 C2 C3 O2 . 179.6(3)
C1 C2 C3 O2 . -3.5(5)
C7 C2 C3 C4 . 0.2(5)
C1 C2 C3 C4 . 177.0(4)
O2 C3 C4 C5 . -178.7(4)
C2 C3 C4 C5 . 0.7(6)
C3 C4 C5 C6 . -1.4(6)
C4 C5 C6 C7 . 1.2(6)
C3 C2 C7 C6 . -0.4(5)
C1 C2 C7 C6 . -177.5(3)
C5 C6 C7 C2 . -0.3(6)
N2 N1 C8 O3 . -1.8(5)
Cd1 N1 C8 O3 . 149.6(3)
N2 N1 C8 C9 . 180.0(3)
Cd1 N1 C8 C9 . -28.6(4)
O3 C8 C9 C10 . -30.0(5)
N1 C8 C9 C10 . 148.3(3)
O3 C8 C9 C14 . 150.3(4)
N1 C8 C9 C14 . -31.4(5)
C14 C9 C10 O4 . -175.9(4)
C8 C9 C10 O4 . 4.4(6)
C14 C9 C10 C11 . 4.1(6)
C8 C9 C10 C11 . -175.6(4)
O4 C10 C11 C12 . 177.2(4)
C9 C10 C11 C12 . -2.9(7)
C10 C11 C12 C13 . -0.1(7)
C11 C12 C13 C14 . 1.6(7)
C12 C13 C14 C9 . -0.2(6)
C10 C9 C14 C13 . -2.6(5)
C8 C9 C14 C13 . 177.1(3)
C19 N3 C15 C16 . 2.3(6)
Cd1 N3 C15 C16 . -172.4(3)
N3 C15 C16 C17 . -2.1(6)
C15 C16 C17 C18 . 0.6(6)
C16 C17 C18 C19 . 0.5(6)
C15 N3 C19 C18 . -1.2(6)
Cd1 N3 C19 C18 . 173.5(3)
C17 C18 C19 N3 . -0.2(7)
