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#$Date: 2017-01-09 05:35:54 +0200 (Mon, 09 Jan 2017) $
#$Revision: 190195 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/07/7040751.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_7040751
loop_
_publ_author_name
'Suhr, Kristin J.'
'Bastatas, Lyndon D.'
'Shen, Yulong'
'Mitchell, Lauren A.'
'Frazier, Gary A.'
'Taylor, David W.'
'Slinker, Jason D.'
'Holliday, Bradley J.'
_publ_section_title
;
 Phenyl substitution of cationic bis-cyclometalated iridium(iii) complexes
 for iTMC-LEECs.
;
_journal_issue                   44
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              17807
_journal_page_last               17823
_journal_paper_doi               10.1039/c6dt03415b
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety         'C10 H6 Br2 N2'
_chemical_formula_sum            'C10 H6 Br2 N2'
_chemical_formula_weight         313.99
_chemical_name_systematic
;
4,4'-dibromo-2,2'-bipyridine
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2015-03-17 deposited with the CCDC.
2016-09-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.273(9)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   3.9238(11)
_cell_length_b                   15.660(5)
_cell_length_c                   7.824(2)
_cell_measurement_reflns_used    1618
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      3.0
_cell_volume                     480.0(2)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_molecular_graphics    'XP SHELXTL/PC, Siemens Analytical'
_computing_publication_material  'XP SHELXTL/PC, Siemens Analytical'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution
;

SIR97 - Altomare A., Burla M.C., Camalli M., Cascarano G.L., Giacovazzo C., 
Guagliardi A., Moliterni A.G.G., Polidori G.,Spagna R.
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.950
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'Rigaku AFC-12 with Saturn 724+ CCD'
_diffrn_measurement_method       ω-scans
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.1668
_diffrn_reflns_av_unetI/netI     0.0792
_diffrn_reflns_Laue_measured_fraction_full 0.950
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            5251
_diffrn_reflns_point_group_measured_fraction_full 0.950
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         24.969
_diffrn_reflns_theta_min         3.684
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    8.400
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.570
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Abscor. T. Higashi (2001). The Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.173
_exptl_crystal_description       prism
_exptl_crystal_F_000             300
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Acetonitrile'
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.010
_refine_diff_density_max         1.830
_refine_diff_density_min         -1.186
_refine_diff_density_rms         0.228
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     64
_refine_ls_number_reflns         828
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.101
_refine_ls_R_factor_all          0.0528
_refine_ls_R_factor_gt           0.0488
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0804P)²+0.8513P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1305
_refine_ls_wR_factor_ref         0.1351
_reflns_Friedel_coverage         0.000
_reflns_number_gt                760
_reflns_number_total             828
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6dt03415b2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
'Adding full bibliography for 7040751--7040757.cif.'
_cod_database_code               7040751
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.248
_shelx_estimated_absorpt_t_max   0.921
_shelxl_version_number           2013-4
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
C1 C 0.8354(14) 0.3317(4) 0.5089(7) 0.0219(13) Uani 1 1 d . .
H1 H 0.9064 0.2872 0.5855 0.026 Uiso 1 1 calc R U
C2 C 0.8918(15) 0.3216(3) 0.3373(7) 0.0212(12) Uani 1 1 d . .
H2 H 0.9950 0.2714 0.2960 0.025 Uiso 1 1 calc R U
C3 C 0.7928(14) 0.3871(3) 0.2290(8) 0.0184(12) Uani 1 1 d . .
C4 C 0.6395(13) 0.4592(3) 0.2886(7) 0.0185(12) Uani 1 1 d . .
H4 H 0.5718 0.5046 0.2137 0.022 Uiso 1 1 calc R U
C5 C 0.5874(13) 0.4632(3) 0.4623(7) 0.0193(12) Uani 1 1 d . .
Br1 Br 0.86523(13) 0.37999(3) -0.00720(6) 0.0211(3) Uani 1 1 d . .
N1 N 0.6868(12) 0.4003(3) 0.5732(7) 0.0220(11) Uani 1 1 d . .
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'
Br Br -0.2901 2.4595 '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'
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
N1 C1 C2 123.8(5) .
N1 C1 H1 118.1 .
C2 C1 H1 118.1 .
C3 C2 C1 117.3(5) .
C3 C2 H2 121.3 .
C1 C2 H2 121.3 .
C2 C3 C4 121.3(6) .
C2 C3 Br1 120.4(4) .
C4 C3 Br1 118.3(4) .
C3 C4 C5 117.5(5) .
C3 C4 H4 121.3 .
C5 C4 H4 121.3 .
N1 C5 C4 122.8(5) .
N1 C5 C5 115.7(6) 3_666
C4 C5 C5 121.5(6) 3_666
C1 N1 C5 117.3(5) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.335(8) .
C1 C2 1.382(8) .
C1 H1 0.9500 .
C2 C3 1.372(8) .
C2 H2 0.9500 .
C3 C4 1.372(7) .
C3 Br1 1.889(6) .
C4 C5 1.387(8) .
C4 H4 0.9500 .
C5 N1 1.354(8) .
C5 C5 1.482(11) 3_666
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 1.1(8) . .
C1 C2 C3 C4 -0.9(8) . .
C1 C2 C3 Br1 179.1(4) . .
C2 C3 C4 C5 -0.2(8) . .
Br1 C3 C4 C5 179.8(4) . .
C3 C4 C5 N1 1.3(8) . .
C3 C4 C5 C5 -177.7(6) . 3_666
C2 C1 N1 C5 -0.1(8) . .
C4 C5 N1 C1 -1.2(8) . .
C5 C5 N1 C1 177.9(6) 3_666 .
