#------------------------------------------------------------------------------
#$Date: 2016-02-21 02:03:34 +0200 (Sun, 21 Feb 2016) $
#$Revision: 176798 $
#$URL: svn://www.crystallography.net/cod/cif/2/23/27/2232741.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_2232741
loop_
_publ_author_name
'Warad, Ismail'
'Boshaala, Ahmed'
'Al-Resayes, Saud I.'
'Al-Deyab, Salem S.'
'Rzaigui, Mohamed'
_publ_section_title
;
 Dibromido(2,9-dimethyl-1,10-phenanthroline-κ²N,N')cadmium
;
_journal_coeditor_code           HB6522
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1846
_journal_page_last               m1847
_journal_paper_doi               10.1107/S1600536811050069
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Cd Br2 (C14 H12 N2)]'
_chemical_formula_moiety         'C14 H12 Br2 Cd N2'
_chemical_formula_sum            'C14 H12 Br2 Cd N2'
_chemical_formula_weight         480.48
_chemical_name_systematic
;
Dibromido(2,9-dimethyl-1,10-phenanthroline-κ²N,N')cadmium
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 97.69(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.889(4)
_cell_length_b                   10.519(3)
_cell_length_c                   18.712(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      11
_cell_measurement_theta_min      9
_cell_volume                     1538.8(9)
_computing_cell_refinement       'CAD-4 EXPRESS (Enraf--Nonius, 1994)'
_computing_data_collection       'CAD-4 EXPRESS (Enraf--Nonius, 1994)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics
'ORTEPIII (Burnett & Johnson, 1996) and DIAMOND (Brandenburg & Putz, 2005)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4'
_diffrn_measurement_method       'non-profiled omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           AgK\a
_diffrn_radiation_wavelength     0.56087
_diffrn_reflns_av_R_equivalents  0.0288
_diffrn_reflns_av_sigmaI/netI    0.0793
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -2
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -2
_diffrn_reflns_number            9813
_diffrn_reflns_theta_full        27.95
_diffrn_reflns_theta_max         27.95
_diffrn_reflns_theta_min         2.06
_diffrn_standards_decay_%        1
_diffrn_standards_interval_time  120
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    3.526
_exptl_absorpt_correction_T_max  0.534
_exptl_absorpt_correction_T_min  0.469
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SORTAV; Blessing, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.074
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             912
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.17
_refine_diff_density_max         1.409
_refine_diff_density_min         -0.932
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.977
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     174
_refine_ls_number_reflns         7516
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.977
_refine_ls_R_factor_all          0.1791
_refine_ls_R_factor_gt           0.0628
_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)+(0.0769P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1388
_refine_ls_wR_factor_ref         0.1767
_reflns_number_gt                2986
_reflns_number_total             7516
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            hb6522.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2232741
_cod_database_fobs_code          2232741
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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_symmetry_multiplicity
Cd Cd1 0.71490(5) 0.28442(4) 0.39225(2) 0.05032(14) Uani d . 1 1
Br Br1 0.44548(9) 0.32557(8) 0.30765(4) 0.0833(2) Uani d . 1 1
Br Br2 0.93295(10) 0.45768(6) 0.39288(4) 0.0766(2) Uani d . 1 1
N N1 0.6886(5) 0.1781(4) 0.4972(2) 0.0422(8) Uani d . 1 1
N N2 0.8075(5) 0.0829(4) 0.3769(2) 0.0409(8) Uani d . 1 1
C C1 0.6270(6) 0.2257(5) 0.5546(3) 0.0501(11) Uani d . 1 1
C C2 0.6113(7) 0.1479(6) 0.6149(3) 0.0561(13) Uani d . 1 1
H H2 0.5692 0.1819 0.6549 0.067 Uiso calc R 1 1
C C3 0.6578(7) 0.0234(6) 0.6146(3) 0.0553(14) Uani d . 1 1
H H3 0.6462 -0.0278 0.6541 0.066 Uiso calc R 1 1
C C4 0.7229(6) -0.0278(5) 0.5551(3) 0.0462(11) Uani d . 1 1
C C5 0.7760(6) -0.1572(5) 0.5505(3) 0.0562(13) Uani d . 1 1
H H5 0.7680 -0.2113 0.5892 0.067 Uiso calc R 1 1
C C6 0.8373(7) -0.2031(5) 0.4918(3) 0.0530(12) Uani d . 1 1
H H6 0.8724 -0.2875 0.4910 0.064 Uiso calc R 1 1
C C7 0.8489(6) -0.1248(4) 0.4314(3) 0.0412(10) Uani d . 1 1
C C8 0.9065(6) -0.1674(5) 0.3680(3) 0.0511(12) Uani d . 1 1
H H8 0.9394 -0.2518 0.3644 0.061 Uiso calc R 1 1
C C9 0.9152(7) -0.0873(5) 0.3119(3) 0.0535(12) Uani d . 1 1
H H9 0.9543 -0.1166 0.2702 0.064 Uiso calc R 1 1
C C10 0.8653(7) 0.0387(5) 0.3170(3) 0.0518(12) Uani d . 1 1
C C11 0.7981(5) 0.0045(4) 0.4331(2) 0.0375(9) Uani d . 1 1
C C12 0.7359(5) 0.0532(4) 0.4963(2) 0.0389(10) Uani d . 1 1
C C13 0.5798(8) 0.3629(6) 0.5518(3) 0.0663(16) Uani d . 1 1
H H13A 0.6777 0.4129 0.5704 0.100 Uiso calc R 1 1
H H13B 0.4894 0.3773 0.5805 0.100 Uiso calc R 1 1
H H13C 0.5421 0.3870 0.5028 0.100 Uiso calc R 1 1
C C14 0.8682(10) 0.1297(6) 0.2557(3) 0.079(2) Uani d . 1 1
H H14A 0.7966 0.2013 0.2624 0.119 Uiso calc R 1 1
H H14B 0.8266 0.0879 0.2112 0.119 Uiso calc R 1 1
H H14C 0.9833 0.1582 0.2543 0.119 Uiso calc R 1 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0015 0.0009 '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 0.0030 0.0019 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br 0.1811 1.6452 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -1.4396 0.7832 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
4 -1 3
4 2 3
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
N2 Cd1 N1 73.81(14) y
N2 Cd1 Br2 116.56(10) ?
N1 Cd1 Br2 119.43(10) ?
N2 Cd1 Br1 109.88(10) ?
N1 Cd1 Br1 117.25(10) ?
Br2 Cd1 Br1 113.59(4) ?
C1 N1 C12 120.1(4) ?
C1 N1 Cd1 126.2(3) ?
C12 N1 Cd1 113.6(3) ?
C11 N2 C10 119.9(4) ?
C11 N2 Cd1 114.8(3) ?
C10 N2 Cd1 125.2(3) ?
N1 C1 C2 120.4(5) ?
N1 C1 C13 116.8(5) ?
C2 C1 C13 122.8(5) ?
C3 C2 C1 120.1(5) ?
C3 C2 H2 119.9 ?
C1 C2 H2 119.9 ?
C2 C3 C4 120.2(5) ?
C2 C3 H3 119.9 ?
C4 C3 H3 119.9 ?
C3 C4 C12 117.7(5) ?
C3 C4 C5 123.9(5) ?
C12 C4 C5 118.5(5) ?
C6 C5 C4 122.0(5) ?
C6 C5 H5 119.0 ?
C4 C5 H5 119.0 ?
C5 C6 C7 120.8(5) ?
C5 C6 H6 119.6 ?
C7 C6 H6 119.6 ?
C8 C7 C6 123.7(4) ?
C8 C7 C11 116.8(4) ?
C6 C7 C11 119.5(5) ?
C9 C8 C7 120.9(5) ?
C9 C8 H8 119.6 ?
C7 C8 H8 119.6 ?
C8 C9 C10 119.7(5) ?
C8 C9 H9 120.1 ?
C10 C9 H9 120.1 ?
N2 C10 C9 121.1(5) ?
N2 C10 C14 117.3(5) ?
C9 C10 C14 121.6(5) ?
N2 C11 C7 121.6(4) ?
N2 C11 C12 119.1(4) ?
C7 C11 C12 119.4(4) ?
N1 C12 C4 121.5(4) ?
N1 C12 C11 118.6(4) ?
C4 C12 C11 119.8(4) ?
C1 C13 H13A 109.5 ?
C1 C13 H13B 109.5 ?
H13A C13 H13B 109.5 ?
C1 C13 H13C 109.5 ?
H13A C13 H13C 109.5 ?
H13B C13 H13C 109.5 ?
C10 C14 H14A 109.5 ?
C10 C14 H14B 109.5 ?
H14A C14 H14B 109.5 ?
C10 C14 H14C 109.5 ?
H14A C14 H14C 109.5 ?
H14B C14 H14C 109.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Cd1 N2 2.273(4) y
Cd1 N1 2.294(4) y
Cd1 Br2 2.5050(10) y
Cd1 Br1 2.5120(13) y
N1 C1 1.334(6) ?
N1 C12 1.367(6) ?
N2 C11 1.347(6) ?
N2 C10 1.348(6) ?
C1 C2 1.412(8) ?
C1 C13 1.489(8) ?
C2 C3 1.360(8) ?
C2 H2 0.9300 ?
C3 C4 1.395(7) ?
C3 H3 0.9300 ?
C4 C12 1.405(6) ?
C4 C5 1.430(8) ?
C5 C6 1.347(8) ?
C5 H5 0.9300 ?
C6 C7 1.412(7) ?
C6 H6 0.9300 ?
C7 C8 1.399(7) ?
C7 C11 1.419(6) ?
C8 C9 1.355(8) ?
C8 H8 0.9300 ?
C9 C10 1.389(7) ?
C9 H9 0.9300 ?
C10 C14 1.496(8) ?
C11 C12 1.433(6) ?
C13 H13A 0.9600 ?
C13 H13B 0.9600 ?
C13 H13C 0.9600 ?
C14 H14A 0.9600 ?
C14 H14B 0.9600 ?
C14 H14C 0.9600 ?
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
C5 H5 Br1 3_656 0.93 2.98 3.805(5) 149
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
N2 Cd1 N1 C1 -178.5(4)
Br2 Cd1 N1 C1 69.7(4)
Br1 Cd1 N1 C1 -74.1(4)
N2 Cd1 N1 C12 -1.4(3)
Br2 Cd1 N1 C12 -113.2(3)
Br1 Cd1 N1 C12 103.0(3)
N1 Cd1 N2 C11 1.3(3)
Br2 Cd1 N2 C11 116.6(3)
Br1 Cd1 N2 C11 -112.4(3)
N1 Cd1 N2 C10 180.0(4)
Br2 Cd1 N2 C10 -64.7(4)
Br1 Cd1 N2 C10 66.3(4)
C12 N1 C1 C2 0.5(7)
Cd1 N1 C1 C2 177.4(4)
C12 N1 C1 C13 179.4(5)
Cd1 N1 C1 C13 -3.6(6)
N1 C1 C2 C3 -0.5(8)
C13 C1 C2 C3 -179.5(5)
C1 C2 C3 C4 0.7(8)
C2 C3 C4 C12 -0.8(7)
C2 C3 C4 C5 179.5(5)
C3 C4 C5 C6 179.6(5)
C12 C4 C5 C6 -0.1(8)
C4 C5 C6 C7 -1.1(8)
C5 C6 C7 C8 -178.1(5)
C5 C6 C7 C11 1.1(7)
C6 C7 C8 C9 -179.8(5)
C11 C7 C8 C9 1.0(7)
C7 C8 C9 C10 -0.4(8)
C11 N2 C10 C9 0.3(8)
Cd1 N2 C10 C9 -178.3(4)
C11 N2 C10 C14 178.4(5)
Cd1 N2 C10 C14 -0.2(7)
C8 C9 C10 N2 -0.3(8)
C8 C9 C10 C14 -178.4(6)
C10 N2 C11 C7 0.4(7)
Cd1 N2 C11 C7 179.1(3)
C10 N2 C11 C12 -179.9(4)
Cd1 N2 C11 C12 -1.1(5)
C8 C7 C11 N2 -1.0(6)
C6 C7 C11 N2 179.8(4)
C8 C7 C11 C12 179.2(4)
C6 C7 C11 C12 0.0(6)
C1 N1 C12 C4 -0.6(7)
Cd1 N1 C12 C4 -177.8(3)
C1 N1 C12 C11 178.7(4)
Cd1 N1 C12 C11 1.4(5)
C3 C4 C12 N1 0.7(7)
C5 C4 C12 N1 -179.5(4)
C3 C4 C12 C11 -178.5(4)
C5 C4 C12 C11 1.2(7)
N2 C11 C12 N1 -0.2(6)
C7 C11 C12 N1 179.6(4)
N2 C11 C12 C4 179.0(4)
C7 C11 C12 C4 -1.2(6)
