#------------------------------------------------------------------------------
#$Date: 2016-03-26 22:22:23 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180502 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/71/7217116.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_7217116
loop_
_publ_author_name
'Yan, Zhi-Hao'
'Han, Lu-Lu'
'Zhao, Ya-Qin'
'Li, Xiao-Yu'
'Wang, Xing-Po'
'Wang, Lei'
'Sun, Di'
_publ_section_title
;
 Three mixed-ligand coordination networks modulated by flexible N-donor
 ligands: syntheses, topological structures, and temperature-sensitive
 luminescence properties
;
_journal_issue                   37
_journal_name_full               CrystEngComm
_journal_page_first              8747
_journal_paper_doi               10.1039/C4CE01270D
_journal_volume                  16
_journal_year                    2014
_chemical_formula_sum            'C16 H20 Br4 Cd N6 O8'
_chemical_formula_weight         856.42
_chemical_name_systematic
; 
 ? 
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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                71.18(2)
_cell_angle_beta                 84.23(2)
_cell_angle_gamma                65.210(18)
_cell_formula_units_Z            1
_cell_length_a                   8.491(11)
_cell_length_b                   9.107(13)
_cell_length_c                   9.210(12)
_cell_measurement_temperature    298(2)
_cell_volume                     611.5(14)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_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  0.0162
_diffrn_reflns_av_sigmaI/netI    0.0334
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            3018
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.34
_exptl_absorpt_coefficient_mu    7.482
_exptl_absorpt_correction_T_max  0.5859
_exptl_absorpt_correction_T_min  0.4671
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_density_diffrn    2.326
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             410
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.889
_refine_diff_density_min         -0.746
_refine_diff_density_rms         0.113
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     160
_refine_ls_number_reflns         2093
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0343
_refine_ls_R_factor_gt           0.0297
_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)+(0.0471P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0750
_refine_ls_wR_factor_ref         0.0770
_reflns_number_gt                1850
_reflns_number_total             2093
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ce01270d2.cif
_cod_data_source_block           p2
_cod_depositor_comments
'Adding full bibliography for 7217115--7217117.cif.'
_cod_database_code               7217116
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
Cd1 Cd 0.5000 0.5000 0.5000 0.02251(14) Uani 1 2 d S
Br1 Br 0.88626(6) 0.39777(5) 0.95155(6) 0.04008(16) Uani 1 1 d .
Br2 Br 1.26022(6) 0.11420(6) 1.12343(5) 0.03346(15) Uani 1 1 d .
C1 C 0.7622(6) 0.6656(6) 0.5434(5) 0.0364(11) Uani 1 1 d .
H1 H 0.7751 0.6113 0.6488 0.044 Uiso 1 1 calc R
C2 C 0.6858(7) 0.7521(7) 0.3160(5) 0.0436(12) Uani 1 1 d .
H2 H 0.6305 0.7703 0.2257 0.052 Uiso 1 1 calc R
C3 C 0.9704(5) 0.7997(6) 0.5223(5) 0.0310(10) Uani 1 1 d .
H3A H 1.0817 0.7408 0.4834 0.037 Uiso 1 1 calc R
H3B H 0.9805 0.7565 0.6335 0.037 Uiso 1 1 calc R
C4 C 0.9292(5) 0.9846(6) 0.4725(5) 0.0302(9) Uani 1 1 d .
H4A H 0.8197 1.0440 0.5137 0.036 Uiso 1 1 calc R
H4B H 0.9171 1.0292 0.3614 0.036 Uiso 1 1 calc R
C5 C 0.6834(5) 0.2517(5) 0.8291(5) 0.0239(9) Uani 1 1 d .
C6 C 0.8462(5) 0.1201(5) 0.9200(4) 0.0204(8) Uani 1 1 d .
C7 C 0.9539(5) 0.1685(5) 0.9783(4) 0.0235(8) Uani 1 1 d .
C8 C 1.1060(5) 0.0500(5) 1.0547(4) 0.0227(8) Uani 1 1 d .
N1 N 0.6640(5) 0.6540(5) 0.4506(4) 0.0327(8) Uani 1 1 d .
N2 N 0.8394(4) 0.7626(4) 0.4692(4) 0.0274(8) Uani 1 1 d .
N3 N 0.7908(6) 0.8210(6) 0.3202(4) 0.0483(11) Uani 1 1 d .
O1 O 0.6984(4) 0.2969(4) 0.6887(3) 0.0338(7) Uani 1 1 d .
O1W O 0.6418(4) 0.3960(4) 0.3067(3) 0.0349(7) Uani 1 1 d .
H1WA H 0.6139 0.3157 0.2997 0.042 Uiso 1 1 d R
H1WB H 0.6147 0.4771 0.2180 0.042 Uiso 1 1 d R
O2 O 0.5511(4) 0.3007(4) 0.8999(3) 0.0325(7) Uani 1 1 d .
O2W O 0.5532(5) 0.1917(5) 1.2085(4) 0.0475(9) Uani 1 1 d .
H2WA H 0.5529 0.2258 1.1110 0.057 Uiso 1 1 d R
H2WB H 0.6209 0.0867 1.2398 0.057 Uiso 1 1 d R
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'
Cd Cd -0.8075 1.2024 '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'
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
O1 Cd1 O1 180.000(1) 2_666 .
O1 Cd1 N1 91.06(15) 2_666 .
O1 Cd1 N1 88.94(15) . .
O1 Cd1 N1 88.94(15) 2_666 2_666
O1 Cd1 N1 91.06(15) . 2_666
N1 Cd1 N1 180.0 . 2_666
O1 Cd1 O1W 95.27(14) 2_666 2_666
O1 Cd1 O1W 84.73(14) . 2_666
N1 Cd1 O1W 93.76(14) . 2_666
N1 Cd1 O1W 86.24(14) 2_666 2_666
O1 Cd1 O1W 84.73(14) 2_666 .
O1 Cd1 O1W 95.27(14) . .
N1 Cd1 O1W 86.24(14) . .
N1 Cd1 O1W 93.76(14) 2_666 .
O1W Cd1 O1W 180.000(1) 2_666 .
N2 C1 N1 111.2(4) . .
N3 C2 N1 114.5(4) . .
N2 C3 C4 112.8(4) . .
C3 C4 C4 110.5(5) . 2_776
O2 C5 O1 127.2(4) . .
O2 C5 C6 117.7(4) . .
O1 C5 C6 115.0(3) . .
C8 C6 C7 118.3(4) 2_757 .
C8 C6 C5 121.4(3) 2_757 .
C7 C6 C5 120.3(4) . .
C8 C7 C6 120.6(4) . .
C8 C7 Br1 120.7(3) . .
C6 C7 Br1 118.7(3) . .
C7 C8 C6 121.1(4) . 2_757
C7 C8 Br2 121.1(3) . .
C6 C8 Br2 117.7(3) 2_757 .
C1 N1 C2 102.4(4) . .
C1 N1 Cd1 130.1(3) . .
C2 N1 Cd1 127.4(3) . .
C1 N2 N3 108.8(3) . .
C1 N2 C3 130.2(4) . .
N3 N2 C3 120.8(3) . .
C2 N3 N2 103.0(4) . .
C5 O1 Cd1 129.7(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O1 2.276(3) 2_666
Cd1 O1 2.276(3) .
Cd1 N1 2.283(4) .
Cd1 N1 2.283(4) 2_666
Cd1 O1W 2.284(4) 2_666
Cd1 O1W 2.284(4) .
Br1 C7 1.855(5) .
Br2 C8 1.873(4) .
C1 N2 1.297(5) .
C1 N1 1.309(6) .
C2 N3 1.296(6) .
C2 N1 1.322(6) .
C3 N2 1.457(5) .
C3 C4 1.486(6) .
C4 C4 1.509(8) 2_776
C5 O2 1.228(5) .
C5 O1 1.235(5) .
C5 C6 1.498(5) .
C6 C8 1.370(6) 2_757
C6 C7 1.381(5) .
C7 C8 1.361(6) .
C8 C6 1.370(6) 2_757
N2 N3 1.340(5) .
