#------------------------------------------------------------------------------
#$Date: 2016-03-25 15:45:19 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179934 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/29/7022957.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_7022957
loop_
_publ_author_name
'Jin, Juan'
'Bai, Fu-Quan'
'Jia, Ming-Jun'
'Wang, Yan-Ning'
'Jia, Hong-Li'
'Yu, Jie-Hui'
'Xu, Ji-Qing'
_publ_section_title
;
 New Cd2+, Pb2+ complexes with acylhydrazidate molecules from in situ
 acylation reactions.
;
_journal_issue                   24
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8771
_journal_page_last               8780
_journal_paper_doi               10.1039/c3dt50411e
_journal_volume                  42
_journal_year                    2013
_chemical_formula_sum            'C56 H42 Cd2 N12 O11'
_chemical_formula_weight         1283.84
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                106.65(3)
_cell_angle_beta                 103.76(3)
_cell_angle_gamma                91.62(3)
_cell_formula_units_Z            1
_cell_length_a                   10.381(2)
_cell_length_b                   11.108(2)
_cell_length_c                   12.085(2)
_cell_measurement_temperature    293(2)
_cell_volume                     1289.8(5)
_computing_cell_refinement       Process-auto
_computing_data_collection       Process-auto
_computing_data_reduction        Process-auto
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       omega-scan
_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  0.0249
_diffrn_reflns_av_sigmaI/netI    0.0320
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            12771
_diffrn_reflns_theta_full        27.45
_diffrn_reflns_theta_max         27.45
_diffrn_reflns_theta_min         3.02
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.901
_exptl_absorpt_correction_T_max  0.914
_exptl_absorpt_correction_T_min  0.888
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   Process-auto
_exptl_crystal_colour            GREEN
_exptl_crystal_density_diffrn    1.653
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             646
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.676
_refine_diff_density_min         -0.450
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         5835
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.105
_refine_ls_R_factor_all          0.0346
_refine_ls_R_factor_gt           0.0289
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0423P)²+0.5213P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0795
_refine_ls_wR_factor_ref         0.0840
_reflns_number_gt                5119
_reflns_number_total             5835
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt50411e.txt
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'TRICLINIC' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'EMPIRICAL'
changed to 'empirical' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from
2011-04-26.

'_refine_ls_hydrogen_treatment' value 'CONSTR' changed
to 'constr' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        1289.8(4)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7022957
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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
Cd1 Cd -0.142802(17) 1.534176(17) 1.105261(16) 0.03306(7) Uani 1 1 d .
O1 O -0.5558(2) 1.4225(3) 0.7155(2) 0.0689(7) Uani 1 1 d .
O2 O -0.05300(17) 1.33423(17) 0.88267(17) 0.0384(4) Uani 1 1 d .
O3 O -0.44510(19) 1.64273(19) 1.03059(19) 0.0447(4) Uani 1 1 d .
O4 O -0.0715(3) 2.0366(2) 1.1849(2) 0.0661(7) Uani 1 1 d .
N1 N -0.3640(2) 1.4551(2) 0.8584(2) 0.0407(5) Uani 1 1 d .
H1A H -0.3980 1.5136 0.9029 0.049 Uiso 1 1 calc R
N2 N -0.2344(2) 1.4343(2) 0.90669(19) 0.0341(4) Uani 1 1 d .
N3 N -0.2309(2) 1.7224(2) 1.0923(2) 0.0357(5) Uani 1 1 d .
N4 N -0.1391(2) 1.8291(2) 1.1344(2) 0.0402(5) Uani 1 1 d .
H4A H -0.0566 1.8154 1.1464 0.048 Uiso 1 1 calc R
N5 N -0.0858(2) 1.6305(2) 1.3179(2) 0.0376(5) Uani 1 1 d .
N6 N 0.0170(2) 1.4240(2) 1.19709(19) 0.0355(5) Uani 1 1 d .
C1 C -0.4578(3) 1.2194(3) 0.5638(3) 0.0554(8) Uani 1 1 d .
H1B H -0.5451 1.2346 0.5347 0.066 Uiso 1 1 calc R
C2 C -0.4024(4) 1.1253(3) 0.4960(3) 0.0588(9) Uani 1 1 d .
H2A H -0.4519 1.0770 0.4205 0.071 Uiso 1 1 calc R
C3 C -0.2734(4) 1.1015(3) 0.5390(3) 0.0591(8) Uani 1 1 d .
H3A H -0.2364 1.0374 0.4919 0.071 Uiso 1 1 calc R
C4 C -0.1981(3) 1.1717(3) 0.6514(3) 0.0475(7) Uani 1 1 d .
H4B H -0.1117 1.1540 0.6800 0.057 Uiso 1 1 calc R
C5 C -0.2528(3) 1.2691(2) 0.7213(2) 0.0346(5) Uani 1 1 d .
C6 C -0.3833(3) 1.2929(3) 0.6769(2) 0.0398(6) Uani 1 1 d .
C7 C -0.4408(3) 1.3943(3) 0.7507(3) 0.0460(7) Uani 1 1 d .
C8 C -0.1763(2) 1.3482(2) 0.8407(2) 0.0316(5) Uani 1 1 d .
C9 C -0.3413(4) 2.0937(3) 1.1785(3) 0.0595(9) Uani 1 1 d .
H9A H -0.2785 2.1630 1.1987 0.071 Uiso 1 1 calc R
C10 C -0.4731(4) 2.1103(4) 1.1755(3) 0.0730(11) Uani 1 1 d .
H10A H -0.4993 2.1915 1.1936 0.088 Uiso 1 1 calc R
C11 C -0.5662(4) 2.0081(4) 1.1461(3) 0.0674(10) Uani 1 1 d .
H11A H -0.6538 2.0213 1.1480 0.081 Uiso 1 1 calc R
C12 C -0.5316(3) 1.8866(3) 1.1140(3) 0.0529(8) Uani 1 1 d .
H12A H -0.5961 1.8181 1.0910 0.064 Uiso 1 1 calc R
C13 C -0.3984(3) 1.8670(3) 1.1163(2) 0.0406(6) Uani 1 1 d .
C14 C -0.3036(3) 1.9707(3) 1.1504(2) 0.0438(6) Uani 1 1 d .
C15 C -0.3587(3) 1.7383(3) 1.0781(2) 0.0358(5) Uani 1 1 d .
C16 C -0.1629(3) 1.9504(3) 1.1586(3) 0.0448(6) Uani 1 1 d .
C17 C -0.1392(3) 1.7264(3) 1.3776(3) 0.0477(7) Uani 1 1 d .
H17A H -0.2128 1.7557 1.3362 0.057 Uiso 1 1 calc R
C18 C -0.0902(4) 1.7857(3) 1.4998(3) 0.0571(8) Uani 1 1 d .
H18A H -0.1323 1.8512 1.5391 0.069 Uiso 1 1 calc R
C19 C 0.0197(4) 1.7467(3) 1.5609(3) 0.0544(8) Uani 1 1 d .
H19A H 0.0547 1.7867 1.6421 0.065 Uiso 1 1 calc R
C20 C 0.0798(3) 1.6463(3) 1.5009(2) 0.0432(6) Uani 1 1 d .
C21 C 0.1963(3) 1.5998(3) 1.5583(3) 0.0549(8) Uani 1 1 d .
H21A H 0.2336 1.6364 1.6397 0.066 Uiso 1 1 calc R
C22 C 0.2526(3) 1.5048(3) 1.4973(3) 0.0551(8) Uani 1 1 d .
H22A H 0.3303 1.4789 1.5361 0.066 Uiso 1 1 calc R
C23 C 0.1946(3) 1.4426(3) 1.3731(3) 0.0424(6) Uani 1 1 d .
C24 C 0.2455(3) 1.3381(3) 1.3068(3) 0.0565(8) Uani 1 1 d .
H24A H 0.3240 1.3104 1.3421 0.068 Uiso 1 1 calc R
C25 C 0.1807(4) 1.2773(3) 1.1913(3) 0.0576(8) Uani 1 1 d .
H25A H 0.2125 1.2065 1.1477 0.069 Uiso 1 1 calc R
C26 C 0.0657(3) 1.3231(3) 1.1397(3) 0.0473(7) Uani 1 1 d .
H26A H 0.0210 1.2807 1.0609 0.057 Uiso 1 1 calc R
C27 C 0.0223(3) 1.5895(2) 1.3782(2) 0.0355(5) Uani 1 1 d .
C28 C 0.0788(2) 1.4828(2) 1.3132(2) 0.0338(5) Uani 1 1 d .
OW1 O -0.31655(19) 1.4208(2) 1.13994(19) 0.0465(5) Uani 1 1 d .
OW2 O 0.1141(6) 0.9491(6) 0.0630(6) 0.0827(17) Uani 0.50 1 d P
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'
Cd Cd -0.8075 1.2024 '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_3
N2 Cd1 N3 92.33(8) .
N2 Cd1 N6 113.69(8) .
N3 Cd1 N6 151.09(8) .
N2 Cd1 OW1 86.28(8) .
N3 Cd1 OW1 103.20(8) .
N6 Cd1 OW1 91.36(8) .
N2 Cd1 N5 169.65(7) .
N3 Cd1 N5 86.16(8) .
N6 Cd1 N5 70.43(8) .
OW1 Cd1 N5 84.11(8) .
N2 Cd1 O2 106.36(8) 2_587
N3 Cd1 O2 77.99(7) 2_587
N6 Cd1 O2 82.52(7) 2_587
OW1 Cd1 O2 167.31(7) 2_587
N5 Cd1 O2 83.37(8) 2_587
C8 O2 Cd1 127.65(16) 2_587
C7 N1 N2 126.8(2) .
C7 N1 H1A 116.6 .
N2 N1 H1A 116.6 .
C8 N2 N1 119.0(2) .
C8 N2 Cd1 123.15(16) .
N1 N2 Cd1 117.43(16) .
C15 N3 N4 118.3(2) .
C15 N3 Cd1 123.84(18) .
N4 N3 Cd1 115.46(15) .
C16 N4 N3 128.3(2) .
C16 N4 H4A 115.9 .
N3 N4 H4A 115.9 .
C17 N5 C27 118.3(2) .
C17 N5 Cd1 126.71(19) .
C27 N5 Cd1 114.51(17) .
C26 N6 C28 118.5(2) .
C26 N6 Cd1 124.71(19) .
C28 N6 Cd1 115.70(16) .
C2 C1 C6 120.1(3) .
C2 C1 H1B 120.0 .
C6 C1 H1B 120.0 .
C1 C2 C3 120.2(3) .
C1 C2 H2A 119.9 .
C3 C2 H2A 119.9 .
C2 C3 C4 120.9(3) .
C2 C3 H3A 119.6 .
C4 C3 H3A 119.6 .
C3 C4 C5 119.6(3) .
C3 C4 H4B 120.2 .
C5 C4 H4B 120.2 .
C4 C5 C6 119.2(3) .
C4 C5 C8 121.8(2) .
C6 C5 C8 119.0(2) .
C5 C6 C1 120.0(3) .
C5 C6 C7 119.1(2) .
C1 C6 C7 120.8(3) .
O1 C7 N1 121.4(3) .
O1 C7 C6 122.5(3) .
N1 C7 C6 116.1(2) .
O2 C8 N2 119.1(2) .
O2 C8 C5 121.1(2) .
N2 C8 C5 119.8(2) .
C10 C9 C14 118.9(4) .
C10 C9 H9A 120.6 .
C14 C9 H9A 120.6 .
C11 C10 C9 120.8(3) .
C11 C10 H10A 119.6 .
C9 C10 H10A 119.6 .
C10 C11 C12 121.0(3) .
C10 C11 H11A 119.5 .
C12 C11 H11A 119.5 .
C11 C12 C13 119.4(4) .
C11 C12 H12A 120.3 .
C13 C12 H12A 120.3 .
C14 C13 C12 119.4(3) .
C14 C13 C15 119.7(2) .
C12 C13 C15 120.8(3) .
C13 C14 C9 120.5(3) .
C13 C14 C16 119.4(2) .
C9 C14 C16 120.1(3) .
O3 C15 N3 119.5(2) .
O3 C15 C13 121.2(2) .
N3 C15 C13 119.3(3) .
O4 C16 N4 121.5(3) .
O4 C16 C14 124.2(3) .
N4 C16 C14 114.3(3) .
N5 C17 C18 122.9(3) .
N5 C17 H17A 118.5 .
C18 C17 H17A 118.5 .
C19 C18 C17 119.3(3) .
C19 C18 H18A 120.4 .
C17 C18 H18A 120.4 .
C18 C19 C20 119.6(3) .
C18 C19 H19A 120.2 .
C20 C19 H19A 120.2 .
C19 C20 C27 117.6(3) .
C19 C20 C21 123.2(3) .
C27 C20 C21 119.2(3) .
C22 C21 C20 121.5(3) .
C22 C21 H21A 119.3 .
C20 C21 H21A 119.3 .
C21 C22 C23 120.8(3) .
C21 C22 H22A 119.6 .
C23 C22 H22A 119.6 .
C28 C23 C24 117.0(3) .
C28 C23 C22 119.9(3) .
C24 C23 C22 123.0(3) .
C25 C24 C23 120.3(3) .
C25 C24 H24A 119.8 .
C23 C24 H24A 119.8 .
C24 C25 C26 118.6(3) .
C24 C25 H25A 120.7 .
C26 C25 H25A 120.7 .
N6 C26 C25 123.3(3) .
N6 C26 H26A 118.4 .
C25 C26 H26A 118.4 .
N5 C27 C20 122.2(3) .
N5 C27 C28 118.2(2) .
C20 C27 C28 119.6(2) .
N6 C28 C23 122.3(2) .
N6 C28 C27 118.8(2) .
C23 C28 C27 119.0(2) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 N2 2.285(2) .
Cd1 N3 2.336(2) .
Cd1 N6 2.345(2) .
Cd1 OW1 2.355(2) .
Cd1 N5 2.401(2) .
Cd1 O2 2.420(2) 2_587
O1 C7 1.249(3) .
O2 C8 1.291(3) .
O2 Cd1 2.4204(19) 2_587
O3 C15 1.270(3) .
O4 C16 1.244(4) .
N1 C7 1.326(4) .
N1 N2 1.387(3) .
N1 H1A 0.8600 .
N2 C8 1.318(3) .
N3 C15 1.320(3) .
N3 N4 1.390(3) .
N4 C16 1.338(4) .
N4 H4A 0.8600 .
N5 C17 1.322(4) .
N5 C27 1.352(3) .
N6 C26 1.321(3) .
N6 C28 1.353(3) .
C1 C2 1.364(5) .
C1 C6 1.398(4) .
C1 H1B 0.9300 .
C2 C3 1.379(5) .
C2 H2A 0.9300 .
C3 C4 1.384(4) .
C3 H3A 0.9300 .
C4 C5 1.395(4) .
C4 H4B 0.9300 .
C5 C6 1.396(4) .
C5 C8 1.474(4) .
C6 C7 1.461(4) .
C9 C10 1.378(5) .
C9 C14 1.401(4) .
C9 H9A 0.9300 .
C10 C11 1.376(6) .
C10 H10A 0.9300 .
C11 C12 1.377(5) .
C11 H11A 0.9300 .
C12 C13 1.401(4) .
C12 H12A 0.9300 .
C13 C14 1.392(4) .
C13 C15 1.474(4) .
C14 C16 1.469(4) .
C17 C18 1.392(4) .
C17 H17A 0.9300 .
C18 C19 1.358(5) .
C18 H18A 0.9300 .
C19 C20 1.397(4) .
C19 H19A 0.9300 .
C20 C27 1.406(4) .
C20 C21 1.431(4) .
C21 C22 1.339(5) .
C21 H21A 0.9300 .
C22 C23 1.430(4) .
C22 H22A 0.9300 .
C23 C28 1.403(4) .
C23 C24 1.405(4) .
C24 C25 1.358(5) .
C24 H24A 0.9300 .
C25 C26 1.391(4) .
C25 H25A 0.9300 .
C26 H26A 0.9300 .
C27 C28 1.446(4) .
