#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/03/4500382.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_4500382
loop_
_publ_author_name
'Li, Guo-Bi'
'Liu, Jun-Min'
'Cai, Yue-Peng'
'Su, Cheng-Yong'
_publ_section_title
;
 Structural Diversity of a Series of Mn(II), Cd(II), and Co(II) Complexes
 with Pyridine Donor Diimide Ligands
;
_journal_issue                   7
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              2763
_journal_paper_doi               10.1021/cg1014913
_journal_volume                  11
_journal_year                    2011
_chemical_formula_sum            'C22 H14 Cd I2 N4 O6.8'
_chemical_formula_weight         809.38
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_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                 126.616(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.677(5)
_cell_length_b                   17.547(5)
_cell_length_c                   12.196(5)
_cell_measurement_reflns_used    2044
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.9067
_cell_measurement_theta_min      3.1117
_cell_volume                     2864.6(17)
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_collection       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 16.0855
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Oxfor Germini Sl Ultra'
_diffrn_measurement_method       'ω and π 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  0.0265
_diffrn_reflns_av_sigmaI/netI    0.0436
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            5790
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         3.12
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    2.960
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.22168
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker 1997)'
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.877
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1529
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.853
_refine_diff_density_min         -0.813
_refine_diff_density_rms         0.171
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.994
_refine_ls_hydrogen_treatment    geom
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         2817
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.994
_refine_ls_R_factor_all          0.0758
_refine_ls_R_factor_gt           0.0558
_refine_ls_shift/su_max          0.020
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1081P)²+14.9258P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1643
_refine_ls_wR_factor_ref         0.1739
_reflns_number_gt                2122
_reflns_number_total             2817
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg1014913_si_001.cif
_cod_data_source_block           4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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      C2/c
_cod_original_formula_sum        'C22 H14 Cd I2 N4 O6.80'
_cod_database_code               4500382
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
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.3105(7) 0.1453(5) 0.0275(9) 0.054(2) Uani 1 1 d . . .
H1A H 0.3206 0.1683 -0.0319 0.065 Uiso 1 1 calc R . .
C2 C 0.2357(7) 0.0921(6) -0.0230(9) 0.058(2) Uani 1 1 d . . .
H2A H 0.1976 0.0785 -0.1147 0.069 Uiso 1 1 calc R . .
C3 C 0.2172(6) 0.0588(4) 0.0633(8) 0.0414(18) Uani 1 1 d . . .
C4 C 0.2770(7) 0.0808(5) 0.1981(8) 0.051(2) Uani 1 1 d . . .
H4A H 0.2670 0.0606 0.2596 0.061 Uiso 1 1 calc R . .
C5 C 0.3518(7) 0.1332(5) 0.2409(9) 0.055(2) Uani 1 1 d . . .
H5A H 0.3922 0.1469 0.3327 0.065 Uiso 1 1 calc R . .
C6 C 0.1361(6) -0.0004(4) 0.0121(9) 0.0452(18) Uani 1 1 d . . .
H6A H 0.1159 -0.0019 0.0719 0.054 Uiso 1 1 calc R . .
H6B H 0.0783 0.0134 -0.0787 0.054 Uiso 1 1 calc R . .
C7 C 0.2280(6) -0.1225(5) 0.1221(8) 0.0441(18) Uani 1 1 d . . .
C8 C 0.2449(6) -0.1946(4) 0.0720(8) 0.0421(18) Uani 1 1 d . . .
C9 C 0.2011(6) -0.1852(4) -0.0673(8) 0.0411(18) Uani 1 1 d . . .
C10 C 0.1544(6) -0.1086(5) -0.1094(8) 0.0429(18) Uani 1 1 d . . .
C11 C 0.2940(7) -0.2606(5) 0.1427(8) 0.0465(19) Uani 1 1 d . . .
H11A H 0.3214 -0.2674 0.2345 0.056 Uiso 1 1 calc R . .
O1 O 0.2586(5) -0.1059(4) 0.2364(6) 0.0572(16) Uani 1 1 d . . .
O2 O 0.1111(5) -0.0775(3) -0.2185(6) 0.0617(17) Uani 1 1 d . . .
N1 N 0.3693(5) 0.1649(4) 0.1602(7) 0.0483(16) Uani 1 1 d . . .
N2 N 0.1718(5) -0.0755(4) 0.0079(6) 0.0414(15) Uani 1 1 d . . .
Cd1 Cd 0.5000 0.24856(4) 0.2500 0.0434(3) Uani 1 2 d S . .
I1 I 0.49444(4) 0.31179(4) 0.04454(7) 0.0611(3) Uani 1 1 d . . .
O2W O 0.4874(7) 0.1577(6) 0.6293(10) 0.054(2) Uiso 0.60 1 d P . .
O1W O 0.5515(13) 0.0420(11) 0.854(2) 0.123(7) Uiso 0.64(2) 1 d P A 1
O1'W O 0.5769(11) 0.0047(9) 0.9314(16) 0.046(6) Uiso 0.36(2) 1 d P A 2
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'
I I -0.4742 1.8119 '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
_geom_angle_site_symmetry_3
N1 C1 C2 122.0(8) . .
N1 C1 H1A 119.0 . .
C2 C1 H1A 119.0 . .
C1 C2 C3 119.9(8) . .
C1 C2 H2A 120.1 . .
C3 C2 H2A 120.1 . .
C4 C3 C2 117.2(7) . .
C4 C3 C6 121.2(8) . .
C2 C3 C6 121.6(7) . .
C3 C4 C5 119.2(8) . .
C3 C4 H4A 120.4 . .
C5 C4 H4A 120.4 . .
N1 C5 C4 123.9(8) . .
N1 C5 H5A 118.1 . .
C4 C5 H5A 118.1 . .
N2 C6 C3 110.7(6) . .
N2 C6 H6A 109.5 . .
C3 C6 H6A 109.5 . .
N2 C6 H6B 109.5 . .
C3 C6 H6B 109.5 . .
H6A C6 H6B 108.1 . .
O1 C7 N2 125.8(8) . .
O1 C7 C8 128.6(8) . .
N2 C7 C8 105.6(7) . .
C11 C8 C9 122.7(7) . .
C11 C8 C7 129.5(8) . .
C9 C8 C7 107.7(7) . .
C11 C9 C8 122.6(7) 7_545 .
C11 C9 C10 129.1(7) 7_545 .
C8 C9 C10 108.2(6) . .
O2 C10 N2 124.3(8) . .
O2 C10 C9 129.7(8) . .
N2 C10 C9 106.0(6) . .
C8 C11 C9 114.6(7) . 7_545
C8 C11 H11A 122.7 . .
C9 C11 H11A 122.7 7_545 .
C5 N1 C1 117.8(7) . .
C5 N1 Cd1 119.3(5) . .
C1 N1 Cd1 122.9(6) . .
C7 N2 C10 112.4(6) . .
C7 N2 C6 122.9(7) . .
C10 N2 C6 124.6(7) . .
N1 Cd1 N1 100.4(4) . 2_655
N1 Cd1 I1 101.75(18) . 2_655
N1 Cd1 I1 108.91(18) 2_655 2_655
N1 Cd1 I1 108.91(18) . .
N1 Cd1 I1 101.76(18) 2_655 .
I1 Cd1 I1 131.30(5) 2_655 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.344(10) .
C1 C2 1.374(12) .
C1 H1A 0.9300 .
C2 C3 1.390(12) .
C2 H2A 0.9300 .
C3 C4 1.375(11) .
C3 C6 1.513(11) .
C4 C5 1.378(12) .
C4 H4A 0.9300 .
C5 N1 1.307(11) .
C5 H5A 0.9300 .
C6 N2 1.460(10) .
C6 H6A 0.9700 .
C6 H6B 0.9700 .
C7 O1 1.199(9) .
C7 N2 1.393(11) .
C7 C8 1.503(11) .
C8 C11 1.384(11) .
C8 C9 1.402(11) .
C9 C11 1.359(11) 7_545
C9 C10 1.483(11) .
C10 O2 1.202(9) .
C10 N2 1.403(10) .
C11 C9 1.359(11) 7_545
C11 H11A 0.9300 .
N1 Cd1 2.292(6) .
Cd1 N1 2.292(6) 2_655
Cd1 I1 2.6909(12) 2_655
Cd1 I1 2.6909(12) .
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 C1 C2 C3 2.1(16) . .
C1 C2 C3 C4 -0.8(14) . .
C1 C2 C3 C6 -179.5(9) . .
C2 C3 C4 C5 -0.7(13) . .
C6 C3 C4 C5 178.0(8) . .
C3 C4 C5 N1 1.0(15) . .
C4 C3 C6 N2 -96.7(9) . .
C2 C3 C6 N2 82.0(10) . .
O1 C7 C8 C11 4.6(15) . .
N2 C7 C8 C11 -178.2(8) . .
O1 C7 C8 C9 -175.1(8) . .
N2 C7 C8 C9 2.1(9) . .
C11 C8 C9 C11 -1.9(15) . 7_545
C7 C8 C9 C11 177.8(8) . 7_545
C11 C8 C9 C10 179.3(8) . .
C7 C8 C9 C10 -1.0(9) . .
C11 C9 C10 O2 -0.4(15) 7_545 .
C8 C9 C10 O2 178.3(9) . .
C11 C9 C10 N2 -179.2(8) 7_545 .
C8 C9 C10 N2 -0.5(8) . .
C9 C8 C11 C9 1.8(13) . 7_545
C7 C8 C11 C9 -177.8(8) . 7_545
C4 C5 N1 C1 0.3(15) . .
C4 C5 N1 Cd1 -178.2(7) . .
C2 C1 N1 C5 -1.8(15) . .
C2 C1 N1 Cd1 176.6(8) . .
O1 C7 N2 C10 174.8(8) . .
C8 C7 N2 C10 -2.5(9) . .
O1 C7 N2 C6 -4.9(13) . .
C8 C7 N2 C6 177.7(6) . .
O2 C10 N2 C7 -176.9(8) . .
C9 C10 N2 C7 2.0(8) . .
O2 C10 N2 C6 2.8(13) . .
C9 C10 N2 C6 -178.3(6) . .
C3 C6 N2 C7 82.6(9) . .
C3 C6 N2 C10 -97.1(9) . .
C5 N1 Cd1 N1 80.3(7) . 2_655
C1 N1 Cd1 N1 -98.1(8) . 2_655
C5 N1 Cd1 I1 -31.7(7) . 2_655
C1 N1 Cd1 I1 149.9(7) . 2_655
C5 N1 Cd1 I1 -173.3(7) . .
C1 N1 Cd1 I1 8.3(8) . .
