#------------------------------------------------------------------------------
#$Date: 2016-03-26 22:43:35 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180516 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/85/7218516.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_7218516
loop_
_publ_author_name
'Yan, Zhi hao'
'zhang, xiaowei'
'Pang, Haiduo'
'Zhang, Yiheng'
'Sun, Daofeng'
'Wang, Lei'
_publ_section_title
;
 Solvothermal Synthesis, Crystal Structure, and Photoluminescence
 Properties of four Cd(II) Coordination Polymers With Different
 Topological Structures
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C4RA10039E
_journal_year                    2014
_chemical_formula_moiety         '0.25(C80 H40 Br16 Cd4 N16 O16)'
_chemical_formula_sum            'C20 H10 Br4 Cd N4 O4'
_chemical_formula_weight         802.36
_chemical_name_systematic
;
 ? 
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2014-10-10
_audit_creation_method
;
Olex2 1.2
(compiled 2014.09.19 svn.r3010 for OlexSys, GUI svn.r4874)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 94.942(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.8805(12)
_cell_length_b                   9.6455(8)
_cell_length_c                   18.5453(13)
_cell_measurement_reflns_used    3682
_cell_measurement_temperature    291.19(10)
_cell_measurement_theta_max      70.4010
_cell_measurement_theta_min      4.7670
_cell_volume                     2295.5(3)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      291.19(10)
_diffrn_detector_area_resol_mean 16.0450
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_details
;
  1 omega   32.00   68.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   57.0000   30.0000 36

  2 omega  -18.00   11.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   57.0000   30.0000 29

  3 omega   32.00   60.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   57.0000   90.0000 28

  4 omega   24.00  124.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   77.0000 -180.0000 100

  5 omega   36.00  118.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   57.0000  -90.0000 82

  6 omega    4.00   91.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000  -99.0000   60.0000 87

  7 omega   38.00   86.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -25.0000  -90.0000 48

  8 omega   37.00   96.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -50.0000   60.0000 59

  9 omega  138.00  168.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   38.0000  -30.0000 30

 10 omega   36.00  109.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000 -150.0000 73

 11 omega   41.00   75.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -25.0000 -150.0000 34

 12 omega   36.00  107.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000   60.0000 71

 13 omega   89.00  175.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   63.0000 -150.0000 86

 14 omega   37.00   74.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -25.0000 -180.0000 37

 15 omega   86.00  142.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -91.0000 -150.0000 56

 16 omega  -22.00   69.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   57.0000 -150.0000 91

 17 omega   32.00  123.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   57.0000  120.0000 91

 18 omega   22.00  125.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   77.0000  -60.0000 103

 19 omega   22.00  125.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   77.0000   30.0000 103

 20 omega   76.00  135.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000    0.0000 59

 21 omega   68.00  178.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   25.0000  -60.0000 110
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0890088000
_diffrn_orient_matrix_UB_12      -0.0116578000
_diffrn_orient_matrix_UB_13      -0.0607482000
_diffrn_orient_matrix_UB_21      -0.0027702000
_diffrn_orient_matrix_UB_22      0.1591199000
_diffrn_orient_matrix_UB_23      -0.0071429000
_diffrn_orient_matrix_UB_31      0.0803994000
_diffrn_orient_matrix_UB_32      -0.0074250000
_diffrn_orient_matrix_UB_33      -0.0567693000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0258
_diffrn_reflns_av_unetI/netI     0.0303
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            5706
_diffrn_reflns_theta_full        67.05
_diffrn_reflns_theta_max         67.05
_diffrn_reflns_theta_min         4.79
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    16.103
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.47026
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.322
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1512
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.595
_refine_diff_density_min         -1.185
_refine_diff_density_rms         0.150
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     150
_refine_ls_number_reflns         2017
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.103
_refine_ls_R_factor_all          0.0404
_refine_ls_R_factor_gt           0.0300
_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)+(0.0456P)²+1.6673P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0750
_refine_ls_wR_factor_ref         0.0821
_reflns_number_gt                1737
_reflns_number_total             2017
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ra10039e2.cif
_cod_data_source_block           1
_cod_database_code               7218516
#BEGIN Tags that were not found in dictionaries:
_chemical_oxdiff_formula         'C H O N Cd Br'
_reflns_odcompleteness_completeness 98.45
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Others
 Fixed U12: Cd1(0)
 Fixed U23: Cd1(0)
 Fixed Uiso: H5(0.056) H8(0.046) H10(0.045) H7(0.051) H6(0.049)
 Fixed X: Cd1(0.5) H5(0.6154) H8(0.7508) H10(0.7084) H7(0.756) H6(0.6771)
 Fixed Y: H5(0.0374) H8(-0.0123) H10(-0.392) H7(-0.2571) H6(-0.0921)
 Fixed Z: Cd1(0.25) H5(0.3892) H8(0.4859) H10(0.4004) H7(0.2869) H6(0.1977)
;
_olex2_submission_special_instructions 'No special instructions were received'
#END Tags that were not found in dictionaries
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y, -z+1/2'
3 'x+1/2, y+1/2, z'
4 '-x+1/2, y+1/2, -z+1/2'
5 '-x, -y, -z'
6 'x, -y, z-1/2'
7 '-x+1/2, -y+1/2, -z'
8 '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_calc_flag
_atom_site_site_symmetry_order
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Cd1 Cd 0.5000 0.17298(4) 0.2500 0.03046(14) Uani 1 d 2 S T P
Br1 Br 0.43741(5) 0.61211(5) 0.33567(2) 0.05340(19) Uani 1 d 1 . . .
Br2 Br 0.57725(5) 0.17914(5) 0.52416(3) 0.05635(19) Uani 1 d 1 . . .
O1 O 0.5938(3) 0.3349(3) 0.33961(19) 0.0573(10) Uani 1 d 1 . . .
O2 O 0.4447(2) 0.2388(4) 0.35834(16) 0.0482(8) Uani 1 d 1 . . .
N1 N 0.6241(3) 0.0142(4) 0.28362(18) 0.0433(9) Uani 1 d 1 . . .
N2 N 0.6970(3) -0.1316(4) 0.36366(18) 0.0359(8) Uani 1 d 1 . . .
C2 C 0.5089(3) 0.4128(4) 0.4399(2) 0.0319(9) Uani 1 d 1 . . .
C5 C 0.6402(4) -0.0154(5) 0.3524(2) 0.0467(12) Uani 1 d 1 . . .
H5 H 0.6154 0.0374 0.3892 0.056 Uiso 1 calc 1 R . .
C8 C 0.7504(3) -0.1080(4) 0.4918(2) 0.0383(10) Uani 1 d 1 . . .
H8 H 0.7508 -0.0123 0.4859 0.046 Uiso 1 calc 1 R . .
C3 C 0.4744(3) 0.5481(4) 0.4303(2) 0.0332(9) Uani 1 d 1 . . .
C9 C 0.7252(3) -0.1929(4) 0.4326(2) 0.0337(9) Uani 1 d 1 . . .
C10 C 0.7249(3) -0.3351(4) 0.4403(3) 0.0373(10) Uani 1 d 1 . . .
H10 H 0.7084 -0.3920 0.4004 0.045 Uiso 1 calc 1 R . .
C1 C 0.5340(3) 0.3657(4) 0.5099(2) 0.0327(9) Uani 1 d 1 . . .
C4 C 0.5179(4) 0.3215(4) 0.3742(2) 0.0342(10) Uani 1 d 1 . . .
C7 C 0.7184(4) -0.1781(5) 0.2967(2) 0.0425(11) Uani 1 d 1 . . .
H7 H 0.7560 -0.2571 0.2869 0.051 Uiso 1 calc 1 R . .
C6 C 0.6741(4) -0.0870(4) 0.2476(2) 0.0407(10) Uani 1 d 1 . . .
H6 H 0.6771 -0.0921 0.1977 0.049 Uiso 1 calc 1 R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd 0.1185 4.6533 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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 103.15(17) . 2_655
O1 Cd1 C4 103.57(12) . 2_655
O1 Cd1 C4 26.76(12) . .
O1 Cd1 C4 103.57(12) 2_655 .
O1 Cd1 C4 26.76(12) 2_655 2_655
O2 Cd1 O1 103.94(12) 2_655 .
O2 Cd1 O1 54.04(11) . .
O2 Cd1 O1 103.94(12) . 2_655
O2 Cd1 O1 54.04(11) 2_655 2_655
O2 Cd1 O2 147.65(18) 2_655 .
O2 Cd1 C4 27.38(12) 2_655 2_655
O2 Cd1 C4 27.38(12) . .
O2 Cd1 C4 126.36(13) . 2_655
O2 Cd1 C4 126.36(13) 2_655 .
N1 Cd1 O1 87.16(13) 2_655 2_655
N1 Cd1 O1 87.16(13) . .
N1 Cd1 O1 153.00(12) 2_655 .
N1 Cd1 O1 153.00(12) . 2_655
N1 Cd1 O2 102.29(12) 2_655 2_655
N1 Cd1 O2 99.46(12) 2_655 .
N1 Cd1 O2 99.46(12) . 2_655
N1 Cd1 O2 102.29(12) . .
N1 Cd1 N1 94.8(2) 2_655 .
N1 Cd1 C4 96.76(12) . .
N1 Cd1 C4 96.76(12) 2_655 2_655
N1 Cd1 C4 126.82(13) . 2_655
N1 Cd1 C4 126.82(13) 2_655 .
C4 Cd1 C4 116.05(17) . 2_655
C4 O1 Cd1 85.4(3) . .
C4 O2 Cd1 95.6(3) . .
C5 N1 Cd1 117.8(3) . .
C5 N1 C6 106.2(4) . .
C6 N1 Cd1 134.1(3) . .
C5 N2 C9 125.3(4) . .
C5 N2 C7 106.3(3) . .
C7 N2 C9 128.4(3) . .
C3 C2 C1 118.3(4) . .
C3 C2 C4 119.3(3) . .
C1 C2 C4 122.3(4) . .
N1 C5 N2 111.9(4) . .
C9 C8 C10 120.4(4) . 7_646
C2 C3 Br1 118.8(3) . .
C2 C3 C1 120.3(4) . 5_666
C1 C3 Br1 120.9(3) 5_666 .
C8 C9 N2 119.3(4) . .
C10 C9 N2 120.1(4) . .
C10 C9 C8 120.6(4) . .
C9 C10 C8 119.0(4) . 7_646
C2 C1 Br2 118.9(3) . .
C2 C1 C3 121.4(4) . 5_666
C3 C1 Br2 119.7(3) 5_666 .
O1 C4 Cd1 67.8(2) . .
O1 C4 O2 124.5(4) . .
O1 C4 C2 118.7(4) . .
O2 C4 Cd1 57.0(2) . .
O2 C4 C2 116.8(4) . .
C2 C4 Cd1 170.1(3) . .
C6 C7 N2 106.9(4) . .
C7 C6 N1 108.7(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O1 2.513(4) 2_655
Cd1 O1 2.513(4) .
Cd1 O2 2.279(3) 2_655
Cd1 O2 2.279(3) .
Cd1 N1 2.263(3) .
Cd1 N1 2.263(3) 2_655
Cd1 C4 2.705(4) .
Cd1 C4 2.705(4) 2_655
Br1 C3 1.882(4) .
Br2 C1 1.896(4) .
O1 C4 1.222(5) .
O2 C4 1.250(5) .
N1 C5 1.306(5) .
N1 C6 1.373(5) .
N2 C5 1.344(5) .
N2 C9 1.427(5) .
N2 C7 1.370(6) .
C2 C3 1.385(6) .
C2 C1 1.388(5) .
C2 C4 1.515(6) .
C8 C9 1.385(6) .
C8 C10 1.386(6) 7_646
C3 C1 1.398(6) 5_666
C9 C10 1.379(6) .
C10 C8 1.386(6) 7_646
C1 C3 1.398(6) 5_666
C7 C6 1.356(6) .
