#------------------------------------------------------------------------------
#$Date: 2016-02-19 23:18:51 +0100 (vie 19 de feb de 2016) $
#$Revision: 176760 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/61/2016176.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_2016176
loop_
_publ_author_name
'Wen-Tong Chen'
'Xiao-Niu Fang'
'Qiu-Yan Luo'
'Ya-Ping Xu'
'Yan-Ping Duan'
_publ_section_title
;
 Poly[μ₂-4,4'-bipyridine-di-μ₂-bromido-cadmium(II)], with novel
 colour-tunable fluorescence
;
_journal_coeditor_code           TR3011
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m398
_journal_page_last               m400
_journal_paper_doi               10.1107/S0108270107030028
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Cd Br2 (C10 H8 N2)]'
_chemical_formula_moiety         'C10 H8 Br2 Cd N2'
_chemical_formula_sum            'C10 H8 Br2 Cd N2'
_chemical_formula_weight         428.40
_chemical_name_systematic
;
poly[di-μ₂-bromido-μ₂-4,4'-bipyridine-cadmium(II)]
;
_space_group_IT_number           65
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-C 2 2'
_symmetry_space_group_name_H-M   'C m m m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.787(3)
_cell_length_b                   12.554(3)
_cell_length_c                   3.9242(7)
_cell_measurement_reflns_used    853
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4835
_cell_measurement_theta_min      4.7403
_cell_volume                     580.7(2)
_computing_cell_refinement       APEX2
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        APEX2
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2004)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 1998)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       φ/ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating-anode generator'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0161
_diffrn_reflns_av_sigmaI/netI    0.0098
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       4
_diffrn_reflns_limit_l_min       -4
_diffrn_reflns_number            1912
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         4.74
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    8.727
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8204
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.450
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             400
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.956
_refine_diff_density_min         -0.312
_refine_ls_extinction_coef       0
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     28
_refine_ls_number_reflns         337
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.100
_refine_ls_R_factor_all          0.0170
_refine_ls_R_factor_gt           0.0168
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.0206P)²+1.6288P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0422
_refine_ls_wR_factor_ref         0.0423
_reflns_number_gt                330
_reflns_number_total             337
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            tr3011.cif
_cod_data_source_block           I
_cod_database_code               2016176
_cod_database_fobs_code          2016176
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-x, y, -z'
'x, -y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x, y, -z'
'x, -y, z'
'-x, y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z'
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
Cd Cd1 0.0000 0.0000 0.0000 0.02255(17) Uani d S 1
Br Br1 0.0000 0.15746(4) -0.5000 0.02806(18) Uani d S 1
N N1 0.2000(3) 0.0000 0.0000 0.0277(9) Uani d S 1
C C1 0.2587(3) 0.0879(3) 0.0000 0.0675(19) Uani d S 1
H H1A 0.2194 0.1521 0.0000 0.081 Uiso calc SR 1
C C2 0.3752(3) 0.0913(3) 0.0000 0.0688(19) Uani d S 1
H H2A 0.4121 0.1568 0.0000 0.083 Uiso calc SR 1
C C3 0.4371(4) 0.0000 0.0000 0.0250(10) Uani d S 1
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Cd1 0.0159(3) 0.0254(3) 0.0263(3) 0.000 0.000 0.000
Br1 0.0336(3) 0.0237(3) 0.0268(3) 0.000 0.000 0.000
N1 0.0191(19) 0.026(2) 0.038(2) 0.000 0.000 0.000
C1 0.0204(19) 0.025(2) 0.157(6) 0.0021(18) 0.000 0.000
C2 0.0210(19) 0.026(2) 0.160(6) -0.0058(17) 0.000 0.000
C3 0.020(2) 0.029(2) 0.026(3) 0.000 0.000 0.000
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'
Br Br -0.2901 2.4595 '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
N1 Cd1 N1 . 9 180.0 n
N1 Cd1 Br1 . 1_556 90.0 n
N1 Cd1 Br1 9 1_556 90.0 n
N1 Cd1 Br1 . 9_554 90.0 n
N1 Cd1 Br1 9 9_554 90.0 n
Br1 Cd1 Br1 1_556 9_554 180.0 n
N1 Cd1 Br1 . . 90.0 n
N1 Cd1 Br1 9 . 90.0 n
Br1 Cd1 Br1 1_556 . 89.57(2) y
Br1 Cd1 Br1 9_554 . 90.43(2) n
N1 Cd1 Br1 . 9 90.0 n
N1 Cd1 Br1 9 9 90.0 n
Br1 Cd1 Br1 1_556 9 90.43(2) n
Br1 Cd1 Br1 9_554 9 89.57(2) n
Br1 Cd1 Br1 . 9 180.0 n
Cd1 Br1 Cd1 1_554 . 89.57(2) no
C1 N1 C1 . 11 115.8(5) no
C1 N1 Cd1 . . 122.1(2) no
C1 N1 Cd1 11 . 122.1(2) no
N1 C1 C2 . . 123.9(4) no
N1 C1 H1A . . 118.1 no
C2 C1 H1A . . 118.1 no
C3 C2 C1 . . 120.6(4) no
C3 C2 H2A . . 119.7 no
C1 C2 H2A . . 119.7 no
C2 C3 C2 11 . 115.1(5) no
C2 C3 C3 11 9_655 122.4(2) no
C2 C3 C3 . 9_655 122.4(2) no
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
Cd1 N1 . 2.358(4) y
Cd1 N1 9 2.358(4) y
Cd1 Br1 1_556 2.7852(5) y
Cd1 Br1 9_554 2.7852(5) y
Cd1 Br1 . 2.7852(5) y
Cd1 Br1 9 2.7852(5) y
Br1 Cd1 1_554 2.7852(5) no
N1 C1 . 1.302(4) no
N1 C1 11 1.302(4) no
C1 C2 . 1.375(6) no
C1 H1A . 0.9300 no
C2 C3 . 1.358(5) no
C2 H2A . 0.9300 no
C3 C2 11 1.358(5) no
C3 C3 9_655 1.484(9) no
