#------------------------------------------------------------------------------
#$Date: 2016-03-25 09:47:12 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179733 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/29/7002953.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_7002953
loop_
_publ_author_name
'Li, Hong-Yan'
'Wu, Jing'
'Zhou, Xin-Hui'
'Kang, Ling-Chen'
'Li, Dong-Ping'
'Sui, Yan'
'Zhou, Yong-Hui'
'Zheng, You-Xuan'
'Zuo, Jing-Lin'
'You, Xiao-Zeng'
_publ_section_title
;
 Synthesis, structural characterization and photoluminescence
 properties of rhenium(I) complexes based on bipyridine derivatives
 with carbazole moieties
;
_journal_issue                   47
_journal_name_full               'Dalton Transactions'
_journal_page_first              10563
_journal_page_last               10569
_journal_paper_doi               10.1039/b912823a
_journal_year                    2009
_chemical_formula_moiety         'C13 H6 Br2 Cl N2 O3 Re'
_chemical_formula_sum            'C13 H6 Br2 Cl N2 O3 Re'
_chemical_formula_weight         619.67
_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                103.284(2)
_cell_angle_beta                 104.631(2)
_cell_angle_gamma                97.333(2)
_cell_formula_units_Z            2
_cell_length_a                   8.0009(11)
_cell_length_b                   9.4772(13)
_cell_length_c                   11.7020(15)
_cell_measurement_reflns_used    5101
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      28.27
_cell_measurement_theta_min      0.88
_cell_volume                     819.17(19)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'Bruker Smart Apex CCD'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0193
_diffrn_reflns_av_sigmaI/netI    0.0416
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            4408
_diffrn_reflns_theta_full        25.99
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         2.25
_exptl_absorpt_coefficient_mu    12.468
_exptl_absorpt_correction_T_max  0.1701
_exptl_absorpt_correction_T_min  0.1337
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.512
_exptl_crystal_density_meas      2.512
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             568
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.22
_refine_diff_density_max         1.753
_refine_diff_density_min         -1.925
_refine_diff_density_rms         0.292
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.168
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         3123
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.168
_refine_ls_R_factor_all          0.0452
_refine_ls_R_factor_gt           0.0362
_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)+(0.0297P)²+13.7381P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0894
_refine_ls_wR_factor_ref         0.1185
_reflns_number_gt                2740
_reflns_number_total             3123
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b912823a.txt
_cod_data_source_block           ReL1
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               7002953
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Re1 Re 0.31616(6) 0.69728(5) 0.80837(4) 0.03183(15) Uani 1 1 d U . .
Br1 Br 0.26627(19) 0.05372(14) 0.60153(13) 0.0527(3) Uani 1 1 d . . .
Br2 Br 0.86050(19) 1.19114(15) 0.82037(16) 0.0630(4) Uani 1 1 d . . .
Cl1 Cl 0.1603(4) 0.6991(3) 0.5967(3) 0.0393(6) Uani 1 1 d . . .
C1 C 0.4490(17) 0.6947(15) 0.9700(11) 0.045(3) Uani 1 1 d U . .
C2 C 0.1108(16) 0.5946(12) 0.8334(12) 0.041(3) Uani 1 1 d . . .
C3 C 0.2626(17) 0.8776(14) 0.8802(11) 0.046(3) Uani 1 1 d . . .
C4 C 0.3223(15) 0.3680(12) 0.6911(11) 0.039(3) Uani 1 1 d . . .
H4 H 0.2234 0.3487 0.7173 0.046 Uiso 1 1 calc R . .
C5 C 0.3808(16) 0.2513(13) 0.6286(11) 0.040(3) Uani 1 1 d . . .
C6 C 0.5251(17) 0.2790(13) 0.5906(11) 0.044(3) Uani 1 1 d . . .
H6 H 0.5647 0.2019 0.5471 0.053 Uiso 1 1 calc R . .
C7 C 0.6132(17) 0.4244(13) 0.6177(11) 0.041(3) Uani 1 1 d . . .
H7 H 0.7136 0.4452 0.5934 0.049 Uiso 1 1 calc R . .
C8 C 0.5532(15) 0.5330(13) 0.6783(9) 0.035(2) Uani 1 1 d . . .
C9 C 0.6311(13) 0.6921(12) 0.7066(10) 0.033(2) Uani 1 1 d . . .
C10 C 0.7789(14) 0.7406(14) 0.6750(11) 0.039(3) Uani 1 1 d . . .
H10 H 0.8289 0.6722 0.6309 0.047 Uiso 1 1 calc R . .
C11 C 0.8524(16) 0.8867(13) 0.7073(12) 0.044(3) Uani 1 1 d U . .
H11 H 0.9534 0.9192 0.6876 0.053 Uiso 1 1 calc R . .
C12 C 0.7707(16) 0.9868(13) 0.7716(11) 0.041(3) Uani 1 1 d U . .
C13 C 0.6212(14) 0.9323(12) 0.7987(9) 0.035(2) Uani 1 1 d . . .
H13 H 0.5677 0.9991 0.8413 0.042 Uiso 1 1 calc R . .
N1 N 0.4040(12) 0.5070(10) 0.7144(8) 0.034(2) Uani 1 1 d . . .
N2 N 0.5499(11) 0.7891(9) 0.7667(8) 0.0311(19) Uani 1 1 d . . .
O1 O 0.5272(17) 0.6900(14) 1.0642(9) 0.082(4) Uani 1 1 d U . .
O2 O -0.0077(13) 0.5313(12) 0.8492(11) 0.067(3) Uani 1 1 d . . .
O3 O 0.2229(14) 0.9886(10) 0.9245(9) 0.061(3) 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'
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'
Cl Cl 0.1484 0.1585 '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'
Re Re -1.0185 7.2310 '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
_geom_angle_publ_flag
C3 Re1 C2 89.3(5) . . ?
C3 Re1 C1 88.4(5) . . ?
C2 Re1 C1 88.6(5) . . ?
C3 Re1 N2 97.2(5) . . ?
C2 Re1 N2 173.4(4) . . ?
C1 Re1 N2 92.9(4) . . ?
C3 Re1 N1 171.5(5) . . ?
C2 Re1 N1 98.9(4) . . ?
C1 Re1 N1 94.2(4) . . ?
N2 Re1 N1 74.6(3) . . ?
C3 Re1 Cl1 93.5(4) . . ?
C2 Re1 Cl1 94.1(4) . . ?
C1 Re1 Cl1 176.8(4) . . ?
N2 Re1 Cl1 84.3(2) . . ?
N1 Re1 Cl1 83.6(2) . . ?
O1 C1 Re1 178.5(12) . . ?
O2 C2 Re1 178.1(11) . . ?
O3 C3 Re1 177.7(12) . . ?
N1 C4 C5 121.5(11) . . ?
N1 C4 H4 119.2 . . ?
C5 C4 H4 119.2 . . ?
C6 C5 C4 119.4(11) . . ?
C6 C5 Br1 120.0(9) . . ?
C4 C5 Br1 120.5(9) . . ?
C5 C6 C7 119.1(11) . . ?
C5 C6 H6 120.4 . . ?
C7 C6 H6 120.4 . . ?
C8 C7 C6 119.5(12) . . ?
C8 C7 H7 120.2 . . ?
C6 C7 H7 120.2 . . ?
C7 C8 N1 122.1(11) . . ?
C7 C8 C9 124.1(11) . . ?
N1 C8 C9 113.7(10) . . ?
N2 C9 C10 121.2(10) . . ?
N2 C9 C8 116.4(9) . . ?
C10 C9 C8 122.4(10) . . ?
C11 C10 C9 121.1(11) . . ?
C11 C10 H10 119.4 . . ?
C9 C10 H10 119.4 . . ?
C10 C11 C12 117.7(11) . . ?
C10 C11 H11 121.2 . . ?
C12 C11 H11 121.2 . . ?
C13 C12 C11 118.7(10) . . ?
C13 C12 Br2 119.9(10) . . ?
C11 C12 Br2 121.3(9) . . ?
N2 C13 C12 123.2(10) . . ?
N2 C13 H13 118.4 . . ?
C12 C13 H13 118.4 . . ?
C4 N1 C8 118.3(10) . . ?
C4 N1 Re1 123.7(8) . . ?
C8 N1 Re1 118.0(7) . . ?
C13 N2 C9 118.0(9) . . ?
C13 N2 Re1 124.7(7) . . ?
C9 N2 Re1 117.3(7) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Re1 C3 1.876(13) . ?
Re1 C2 1.924(11) . ?
Re1 C1 1.929(13) . ?
Re1 N2 2.175(8) . ?
Re1 N1 2.181(9) . ?
Re1 Cl1 2.481(3) . ?
Br1 C5 1.894(12) . ?
Br2 C12 1.877(12) . ?
C1 O1 1.135(15) . ?
C2 O2 1.134(14) . ?
C3 O3 1.181(15) . ?
C4 N1 1.328(14) . ?
C4 C5 1.382(16) . ?
C4 H4 0.9300 . ?
C5 C6 1.355(17) . ?
C6 C7 1.391(17) . ?
C6 H6 0.9300 . ?
C7 C8 1.325(16) . ?
C7 H7 0.9300 . ?
C8 N1 1.375(14) . ?
C8 C9 1.483(16) . ?
C9 N2 1.359(13) . ?
C9 C10 1.381(15) . ?
C10 C11 1.358(17) . ?
C10 H10 0.9300 . ?
C11 C12 1.404(18) . ?
C11 H11 0.9300 . ?
C12 C13 1.381(16) . ?
C13 N2 1.331(14) . ?
C13 H13 0.9300 . ?
