#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/29/2222995.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_2222995
loop_
_publ_author_name
'Li, Hong Liang'
_publ_section_title
;
 Dichloridobis(2-dimethylamino-1,10-phenanthroline)cadmium(II)
;
_journal_coeditor_code           BT5029
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1150
_journal_paper_doi               10.1107/S1600536809032358
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Cd Cl2 (C14 H13 N3)2]'
_chemical_formula_moiety         'C28 H26 Cd Cl2 N6'
_chemical_formula_sum            'C28 H26 Cd Cl2 N6'
_chemical_formula_weight         629.85
_chemical_name_systematic
;
Dichloridobis(2-dimethylamino-1,10-phenanthroline)cadmium(II)
;
_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                 110.343(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.161(2)
_cell_length_b                   9.3572(12)
_cell_length_c                   16.805(2)
_cell_measurement_reflns_used    3730
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.8955
_cell_measurement_theta_min      2.518
_cell_volume                     2530.2(5)
_computing_cell_refinement       'SAINT (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT (Bruker, 1997)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
'SHELXTL (Sheldrick, 2008) and local programs'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_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  0.0257
_diffrn_reflns_av_sigmaI/netI    0.0297
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            7147
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         2.52
_exptl_absorpt_coefficient_mu    1.105
_exptl_absorpt_correction_T_max  0.8343
_exptl_absorpt_correction_T_min  0.6917
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1997)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.653
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1272
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.671
_refine_diff_density_min         -0.318
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     170
_refine_ls_number_reflns         2741
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0351
_refine_ls_R_factor_gt           0.0316
_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)+(0.0465P)²+0.8626P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0764
_refine_ls_wR_factor_ref         0.0783
_reflns_number_gt                2512
_reflns_number_total             2741
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            bt5029.cif
_cod_data_source_block           I
_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_enum 1527 2010-12-29 10:47:43Z saulius 

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_cell_volume        2530.2(6)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2222995
_cod_database_fobs_code          2222995
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_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
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1 0.53071(18) -0.2662(3) 0.14483(19) 0.0453(6) Uani d . 1 . .
H H1 0.5561 -0.3519 0.1680 0.054 Uiso calc R 1 . .
C C2 0.55652(14) -0.1339(3) 0.18970(16) 0.0366(5) Uani d . 1 . .
C C3 0.6672(2) -0.2607(3) 0.3007(2) 0.0597(8) Uani d . 1 . .
H H3A 0.6275 -0.3371 0.2899 0.090 Uiso calc R 1 . .
H H3B 0.6916 -0.2451 0.3608 0.090 Uiso calc R 1 . .
H H3C 0.7099 -0.2855 0.2785 0.090 Uiso calc R 1 . .
C C4 0.67199(15) -0.0021(3) 0.29048(17) 0.0442(6) Uani d . 1 . .
H H4A 0.6495 0.0734 0.2503 0.066 Uiso calc R 1 . .
H H4B 0.7293 -0.0169 0.2972 0.066 Uiso calc R 1 . .
H H4C 0.6679 0.0237 0.3442 0.066 Uiso calc R 1 . .
C C5 0.46892(18) -0.2641(3) 0.0683(2) 0.0468(6) Uani d . 1 . .
H H5 0.4529 -0.3484 0.0377 0.056 Uiso calc R 1 . .
C C6 0.42857(14) -0.1347(3) 0.03479(15) 0.0378(5) Uani d . 1 . .
C C7 0.45301(13) -0.0134(2) 0.08600(14) 0.0324(5) Uani d . 1 . .
C C8 0.36608(16) -0.1257(3) -0.04727(16) 0.0483(7) Uani d . 1 . .
H H8 0.3509 -0.2077 -0.0804 0.058 Uiso calc R 1 . .
C C9 0.32884(17) -0.0021(3) -0.07762(17) 0.0507(7) Uani d . 1 . .
H H9 0.2884 0.0010 -0.1315 0.061 Uiso calc R 1 . .
C C10 0.35021(14) 0.1243(3) -0.02876(15) 0.0410(6) Uani d . 1 . .
C C11 0.40983(14) 0.1189(3) 0.05419(14) 0.0346(5) Uani d . 1 . .
C C12 0.39202(17) 0.3585(3) 0.07410(18) 0.0488(6) Uani d . 1 . .
H H12 0.4049 0.4381 0.1094 0.059 Uiso calc R 1 . .
C C13 0.31509(18) 0.2587(4) -0.05904(18) 0.0499(7) Uani d . 1 . .
H H13 0.2766 0.2671 -0.1137 0.060 Uiso calc R 1 . .
C C14 0.33721(18) 0.3755(3) -0.00872(18) 0.0531(7) Uani d . 1 . .
H H14 0.3163 0.4652 -0.0290 0.064 Uiso calc R 1 . .
Cd Cd1 0.5000 0.20663(2) 0.2500 0.03387(10) Uani d S 1 . .
Cl Cl1 0.61434(4) 0.36432(7) 0.22647(5) 0.05136(18) Uani d . 1 . .
N N1 0.62589(13) -0.1317(2) 0.26011(15) 0.0465(5) Uani d . 1 . .
N N2 0.51504(11) -0.0126(2) 0.16313(12) 0.0339(4) Uani d . 1 . .
N N3 0.42685(13) 0.2347(2) 0.10524(14) 0.0396(5) Uani d . 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'
Cl Cl 0.1484 0.1585 '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
_geom_angle_publ_flag
C5 C1 C2 . . 118.9(3) ?
C5 C1 H1 . . 120.6 ?
C2 C1 H1 . . 120.6 ?
N2 C2 N1 . . 118.9(2) ?
N2 C2 C1 . . 121.8(2) ?
N1 C2 C1 . . 119.2(2) ?
N1 C3 H3A . . 109.5 ?
N1 C3 H3B . . 109.5 ?
H3A C3 H3B . . 109.5 ?
N1 C3 H3C . . 109.5 ?
H3A C3 H3C . . 109.5 ?
H3B C3 H3C . . 109.5 ?
N1 C4 H4A . . 109.5 ?
N1 C4 H4B . . 109.5 ?
H4A C4 H4B . . 109.5 ?
N1 C4 H4C . . 109.5 ?
H4A C4 H4C . . 109.5 ?
H4B C4 H4C . . 109.5 ?
C1 C5 C6 . . 120.4(3) ?
C1 C5 H5 . . 119.8 ?
C6 C5 H5 . . 119.8 ?
C7 C6 C5 . . 116.8(2) ?
C7 C6 C8 . . 120.8(2) ?
C5 C6 C8 . . 122.5(2) ?
N2 C7 C6 . . 123.9(2) ?
N2 C7 C11 . . 118.5(2) ?
C6 C7 C11 . . 117.5(2) ?
C9 C8 C6 . . 121.4(3) ?
C9 C8 H8 . . 119.3 ?
C6 C8 H8 . . 119.3 ?
C8 C9 C10 . . 120.7(2) ?
C8 C9 H9 . . 119.7 ?
C10 C9 H9 . . 119.7 ?
C13 C10 C11 . . 117.3(3) ?
C13 C10 C9 . . 123.0(2) ?
C11 C10 C9 . . 119.7(2) ?
N3 C11 C10 . . 121.4(2) ?
N3 C11 C7 . . 118.8(2) ?
C10 C11 C7 . . 119.8(2) ?
N3 C12 C14 . . 123.4(3) ?
N3 C12 H12 . . 118.3 ?
C14 C12 H12 . . 118.3 ?
C14 C13 C10 . . 120.2(2) ?
C14 C13 H13 . . 119.9 ?
C10 C13 H13 . . 119.9 ?
C13 C14 C12 . . 118.6(3) ?
C13 C14 H14 . . 120.7 ?
C12 C14 H14 . . 120.7 ?
N3 Cd1 N3 2_655 . 167.08(10) ?
N3 Cd1 N2 2_655 2_655 67.85(7) ?
N3 Cd1 N2 . 2_655 123.76(7) ?
N3 Cd1 N2 2_655 . 123.76(7) ?
N3 Cd1 N2 . . 67.85(7) ?
N2 Cd1 N2 2_655 . 74.81(9) ?
N3 Cd1 Cl1 2_655 . 86.19(6) ?
N3 Cd1 Cl1 . . 86.47(6) ?
N2 Cd1 Cl1 2_655 . 140.17(4) ?
N2 Cd1 Cl1 . . 97.82(5) ?
N3 Cd1 Cl1 2_655 2_655 86.47(6) ?
N3 Cd1 Cl1 . 2_655 86.19(6) ?
N2 Cd1 Cl1 2_655 2_655 97.82(5) ?
N2 Cd1 Cl1 . 2_655 140.17(4) ?
Cl1 Cd1 Cl1 . 2_655 110.63(3) ?
C2 N1 C4 . . 122.0(2) ?
C2 N1 C3 . . 122.5(2) ?
C4 N1 C3 . . 114.6(2) ?
C2 N2 C7 . . 117.7(2) ?
C2 N2 Cd1 . . 129.38(16) ?
C7 N2 Cd1 . . 110.11(14) ?
C12 N3 C11 . . 118.9(2) ?
C12 N3 Cd1 . . 121.04(18) ?
C11 N3 Cd1 . . 119.46(16) ?
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
C1 C5 . 1.353(4) ?
C1 C2 . 1.437(4) ?
C1 H1 . 0.9300 ?
C2 N2 . 1.332(3) ?
C2 N1 . 1.356(3) ?
C3 N1 . 1.445(4) ?
C3 H3A . 0.9600 ?
C3 H3B . 0.9600 ?
C3 H3C . 0.9600 ?
C4 N1 . 1.441(3) ?
C4 H4A . 0.9600 ?
C4 H4B . 0.9600 ?
C4 H4C . 0.9600 ?
C5 C6 . 1.411(4) ?
C5 H5 . 0.9300 ?
C6 C7 . 1.398(3) ?
C6 C8 . 1.425(3) ?
C7 N2 . 1.362(3) ?
C7 C11 . 1.446(3) ?
C8 C9 . 1.334(4) ?
C8 H8 . 0.9300 ?
C9 C10 . 1.413(4) ?
C9 H9 . 0.9300 ?
C10 C13 . 1.412(4) ?
C10 C11 . 1.415(3) ?
C11 N3 . 1.349(3) ?
C12 N3 . 1.325(3) ?
C12 C14 . 1.392(4) ?
C12 H12 . 0.9300 ?
C13 C14 . 1.353(4) ?
C13 H13 . 0.9300 ?
C14 H14 . 0.9300 ?
Cd1 N3 2_655 2.332(2) ?
Cd1 N3 . 2.332(2) ?
Cd1 N2 2_655 2.582(2) ?
Cd1 N2 . 2.582(2) ?
Cd1 Cl1 . 2.5928(7) ?
Cd1 Cl1 2_655 2.5928(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_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C5 C1 C2 N2 . . . . 8.2(4) ?
C5 C1 C2 N1 . . . . -170.5(3) ?
C2 C1 C5 C6 . . . . -2.3(4) ?
C1 C5 C6 C7 . . . . -2.9(4) ?
C1 C5 C6 C8 . . . . 176.8(3) ?
C5 C6 C7 N2 . . . . 3.1(3) ?
C8 C6 C7 N2 . . . . -176.6(2) ?
C5 C6 C7 C11 . . . . -177.4(2) ?
C8 C6 C7 C11 . . . . 2.9(3) ?
C7 C6 C8 C9 . . . . -0.3(4) ?
C5 C6 C8 C9 . . . . -180.0(3) ?
C6 C8 C9 C10 . . . . -0.3(4) ?
C8 C9 C10 C13 . . . . 177.5(3) ?
C8 C9 C10 C11 . . . . -2.0(4) ?
C13 C10 C11 N3 . . . . 6.0(3) ?
C9 C10 C11 N3 . . . . -174.5(2) ?
C13 C10 C11 C7 . . . . -174.8(2) ?
C9 C10 C11 C7 . . . . 4.7(4) ?
N2 C7 C11 N3 . . . . -6.3(3) ?
C6 C7 C11 N3 . . . . 174.1(2) ?
N2 C7 C11 C10 . . . . 174.5(2) ?
C6 C7 C11 C10 . . . . -5.1(3) ?
C11 C10 C13 C14 . . . . -1.5(4) ?
C9 C10 C13 C14 . . . . 179.0(3) ?
C10 C13 C14 C12 . . . . -2.9(4) ?
N3 C12 C14 C13 . . . . 3.2(5) ?
N2 C2 N1 C4 . . . . -21.3(4) ?
C1 C2 N1 C4 . . . . 157.4(2) ?
N2 C2 N1 C3 . . . . 170.2(3) ?
C1 C2 N1 C3 . . . . -11.0(4) ?
N1 C2 N2 C7 . . . . 170.7(2) ?
C1 C2 N2 C7 . . . . -8.0(3) ?
N1 C2 N2 Cd1 . . . . -30.5(3) ?
C1 C2 N2 Cd1 . . . . 150.79(19) ?
C6 C7 N2 C2 . . . . 2.4(3) ?
C11 C7 N2 C2 . . . . -177.1(2) ?
C6 C7 N2 Cd1 . . . . -160.33(18) ?
C11 C7 N2 Cd1 . . . . 20.2(2) ?
N3 Cd1 N2 C2 2_655 . . . 7.3(2) ?
N3 Cd1 N2 C2 . . . . -179.2(2) ?
N2 Cd1 N2 C2 2_655 . . . -42.08(16) ?
Cl1 Cd1 N2 C2 . . . . 97.91(18) ?
Cl1 Cd1 N2 C2 2_655 . . . -126.03(17) ?
N3 Cd1 N2 C7 2_655 . . . 167.33(14) ?
N3 Cd1 N2 C7 . . . . -19.10(14) ?
N2 Cd1 N2 C7 2_655 . . . 117.98(17) ?
Cl1 Cd1 N2 C7 . . . . -102.02(14) ?
Cl1 Cd1 N2 C7 2_655 . . . 34.03(18) ?
C14 C12 N3 C11 . . . . 1.1(4) ?
C14 C12 N3 Cd1 . . . . -169.7(2) ?
C10 C11 N3 C12 . . . . -5.8(4) ?
C7 C11 N3 C12 . . . . 175.0(2) ?
C10 C11 N3 Cd1 . . . . 165.14(17) ?
C7 C11 N3 Cd1 . . . . -14.1(3) ?
N3 Cd1 N3 C12 2_655 . . . -16.5(2) ?
N2 Cd1 N3 C12 2_655 . . . 135.9(2) ?
N2 Cd1 N3 C12 . . . . -171.9(2) ?
Cl1 Cd1 N3 C12 . . . . -72.0(2) ?
Cl1 Cd1 N3 C12 2_655 . . . 39.0(2) ?
N3 Cd1 N3 C11 2_655 . . . 172.75(18) ?
N2 Cd1 N3 C11 2_655 . . . -34.9(2) ?
N2 Cd1 N3 C11 . . . . 17.35(17) ?
Cl1 Cd1 N3 C11 . . . . 117.28(18) ?
Cl1 Cd1 N3 C11 2_655 . . . -131.75(18) ?
