#------------------------------------------------------------------------------
#$Date: 2016-03-26 13:54:03 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180239 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/25/7112532.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_7112532
loop_
_publ_author_name
'Zhu, Qilong'
'Shen, Chaojun'
'Tan, Chunhong'
'Sheng, Tianlu'
'Hu, Shengmin'
'Wu, Xintao'
_publ_section_title
;
 Bright blue emissions with temperature-dependent quantum yields from
 microporous metal-organic frameworks.
;
_journal_issue                   4
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              531
_journal_page_last               533
_journal_paper_doi               10.1039/c1cc15138j
_journal_volume                  48
_journal_year                    2012
_chemical_formula_sum            'C29 H31 Cd N7 O7'
_chemical_formula_weight         702.01
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_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_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 115.414(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   29.28(2)
_cell_length_b                   14.524(10)
_cell_length_c                   20.084(15)
_cell_measurement_reflns_used    12311
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4855
_cell_measurement_theta_min      2.1085
_cell_volume                     7714(9)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 14.6306
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Mercury70 (2x2 bin mode)'
_diffrn_measurement_method       CCD_Profile_fitting
_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  0.0666
_diffrn_reflns_av_sigmaI/netI    0.1139
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            25354
_diffrn_reflns_theta_full        27.46
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_min         2.11
_exptl_absorpt_coefficient_mu    0.612
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7019
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.209
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       octahedral
_exptl_crystal_F_000             2864
_exptl_crystal_size_max          0.2400
_exptl_crystal_size_mid          0.2400
_exptl_crystal_size_min          0.2400
_refine_diff_density_max         1.891
_refine_diff_density_min         -3.172
_refine_diff_density_rms         0.284
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     393
_refine_ls_number_reflns         8737
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.104
_refine_ls_R_factor_all          0.1219
_refine_ls_R_factor_gt           0.0758
_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)+(0.1893P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2071
_refine_ls_wR_factor_ref         0.3054
_reflns_number_gt                5749
_reflns_number_total             8737
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1cc15138j.txt
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        7714(10)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7112532
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Cd1 Cd 0.134426(16) 0.48068(3) 0.28729(2) 0.0425(2) Uani 1 1 d .
N1 N 0.2262(2) 0.6658(4) 0.2118(3) 0.0502(13) Uani 1 1 d .
N2 N 0.20083(18) 0.5431(4) 0.2684(3) 0.0431(11) Uani 1 1 d .
N3 N 0.28367(19) 0.6105(4) 0.3299(3) 0.0485(13) Uani 1 1 d .
N4 N 0.1474(2) 0.5990(4) 0.1530(3) 0.0550(15) Uani 1 1 d .
H4A H 0.1258 0.5581 0.1519 0.066 Uiso 1 1 calc R
N5 N 0.3057(2) 0.7267(4) 0.2739(3) 0.0536(15) Uani 1 1 d .
H5A H 0.2984 0.7633 0.2371 0.064 Uiso 1 1 calc R
N6 N 0.2604(2) 0.4889(5) 0.3811(3) 0.0639(19) Uani 1 1 d .
H6A H 0.2420 0.4408 0.3758 0.077 Uiso 1 1 calc R
N7 N 0.5000 0.2222(9) 0.7500 0.104(4) Uani 1 2 d S
H7A H 0.4739 0.1855 0.7226 0.125 Uiso 1 1 d R
N8 N 0.0000 0.3537(10) -0.2500 0.144(7) Uani 1 2 d S
H8A H 0.0273 0.3906 -0.2323 0.173 Uiso 1 1 d R
C1 C 0.1927(2) 0.6044(4) 0.2122(3) 0.0428(13) Uani 1 1 d .
C2 C 0.2701(2) 0.6662(4) 0.2720(3) 0.0409(13) Uani 1 1 d .
C3 C 0.2477(2) 0.5510(5) 0.3252(3) 0.0484(15) Uani 1 1 d .
C4 C 0.1349(3) 0.6616(6) 0.0914(3) 0.073(3) Uani 1 1 d .
H4B H 0.1619 0.6615 0.0755 0.087 Uiso 1 1 calc R
H4C H 0.1315 0.7237 0.1066 0.087 Uiso 1 1 calc R
C5 C 0.3557(2) 0.7331(5) 0.3350(3) 0.0541(17) Uani 1 1 d .
H5B H 0.3774 0.7698 0.3200 0.065 Uiso 1 1 calc R
H5C H 0.3702 0.6720 0.3473 0.065 Uiso 1 1 calc R
C6 C 0.3051(4) 0.5040(8) 0.4497(5) 0.113(5) Uani 1 1 d .
H6B H 0.3004 0.5589 0.4737 0.136 Uiso 1 1 calc R
H6C H 0.3341 0.5140 0.4392 0.136 Uiso 1 1 calc R
C7 C -0.0482(2) 0.5440(5) -0.1605(3) 0.0469(14) Uani 1 1 d .
C8 C 0.3569(3) 0.9074(7) 0.5967(4) 0.066(2) Uani 1 1 d .
C9 C 0.3501(2) 0.1917(4) 0.6482(3) 0.0462(14) Uani 1 1 d .
C10 C 0.0853(2) 0.6322(5) 0.0273(3) 0.0552(18) Uani 1 1 d .
C11 C 0.0383(3) 0.6447(6) 0.0246(3) 0.068(2) Uani 1 1 d .
H11A H 0.0358 0.6732 0.0644 0.082 Uiso 1 1 calc R
C12 C -0.0056(3) 0.6175(6) -0.0341(3) 0.0581(18) Uani 1 1 d .
H12A H -0.0371 0.6281 -0.0346 0.070 Uiso 1 1 calc R
C13 C -0.0008(2) 0.5728(5) -0.0935(3) 0.0438(14) Uani 1 1 d .
C14 C 0.0455(3) 0.5566(6) -0.0908(4) 0.0632(19) Uani 1 1 d .
H14A H 0.0482 0.5249 -0.1292 0.076 Uiso 1 1 calc R
C15 C 0.0889(3) 0.5866(6) -0.0318(4) 0.063(2) Uani 1 1 d .
H15A H 0.1204 0.5765 -0.0313 0.076 Uiso 1 1 calc R
C16 C 0.3538(2) 0.7764(5) 0.4029(3) 0.0503(16) Uani 1 1 d .
C17 C 0.3289(3) 0.8594(6) 0.3987(4) 0.0594(18) Uani 1 1 d .
H17A H 0.3115 0.8878 0.3532 0.071 Uiso 1 1 calc R
C18 C 0.3297(3) 0.8994(6) 0.4604(4) 0.067(2) Uani 1 1 d .
H18A H 0.3128 0.9549 0.4559 0.080 Uiso 1 1 calc R
C19 C 0.3546(3) 0.8607(6) 0.5292(4) 0.0581(18) Uani 1 1 d .
C20 C 0.3789(3) 0.7762(7) 0.5344(4) 0.077(2) Uani 1 1 d .
H20A H 0.3965 0.7487 0.5802 0.092 Uiso 1 1 calc R
C21 C 0.3766(3) 0.7334(5) 0.4715(4) 0.064(2) Uani 1 1 d .
H21A H 0.3906 0.6750 0.4751 0.077 Uiso 1 1 calc R
C22 C 0.3152(3) 0.4230(6) 0.5009(4) 0.076(3) Uani 1 1 d .
C23 C 0.3603(3) 0.3790(7) 0.5245(4) 0.081(3) Uani 1 1 d .
H23A H 0.3843 0.3989 0.5088 0.098 Uiso 1 1 calc R
C24 C 0.3710(3) 0.3029(6) 0.5728(4) 0.067(2) Uani 1 1 d .
H24A H 0.4017 0.2723 0.5874 0.080 Uiso 1 1 calc R
C25 C 0.3380(3) 0.2741(5) 0.5980(3) 0.0496(15) Uani 1 1 d .
C26 C 0.2909(3) 0.3212(6) 0.5747(4) 0.0609(19) Uani 1 1 d .
H26A H 0.2674 0.3035 0.5919 0.073 Uiso 1 1 calc R
C27 C 0.2814(3) 0.3927(6) 0.5267(4) 0.074(2) Uani 1 1 d .
H27A H 0.2504 0.4225 0.5105 0.088 Uiso 1 1 calc R
C28 C 0.4825(6) 0.2821(13) 0.8004(11) 0.188(9) Uani 1 1 d .
H28A H 0.4737 0.2424 0.8312 0.283 Uiso 1 1 calc R
H28B H 0.4537 0.3184 0.7700 0.283 Uiso 1 1 calc R
H28C H 0.5096 0.3221 0.8307 0.283 Uiso 1 1 calc R
C29 C -0.0004(6) 0.3080(12) -0.1894(9) 0.157(6) Uani 1 1 d .
H29A H -0.0008 0.3523 -0.1541 0.236 Uiso 1 1 calc R
H29B H 0.0294 0.2704 -0.1671 0.236 Uiso 1 1 calc R
H29C H -0.0299 0.2699 -0.2050 0.236 Uiso 1 1 calc R
O1 O -0.09078(17) 0.5636(4) -0.1629(2) 0.0590(13) Uani 1 1 d .
O1W O 0.3524(7) 0.5983(15) 0.7140(10) 0.288(9) Uiso 1 1 d .
O2 O -0.0440(2) 0.5048(5) -0.2133(3) 0.0808(19) Uani 1 1 d .
O3 O 0.3842(3) 0.8790(5) 0.6588(3) 0.086(2) Uani 1 1 d .
O4 O 0.3345(3) 0.9777(5) 0.5893(4) 0.090(2) Uani 1 1 d .
O5 O 0.3931(2) 0.1599(4) 0.6747(3) 0.0695(15) Uani 1 1 d .
O6 O 0.31472(18) 0.1580(3) 0.6624(2) 0.0514(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'
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'
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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
N2 Cd1 O4 95.8(2) . 7_566
N2 Cd1 O1 92.56(18) . 5_565
O4 Cd1 O1 171.2(2) 7_566 5_565
N2 Cd1 O2 129.6(2) . 5_565
O4 Cd1 O2 117.1(3) 7_566 5_565
O1 Cd1 O2 54.65(18) 5_565 5_565
N2 Cd1 O5 142.43(19) . 7_556
O4 Cd1 O5 85.1(2) 7_566 7_556
O1 Cd1 O5 90.06(19) 5_565 7_556
O2 Cd1 O5 81.0(2) 5_565 7_556
N2 Cd1 O6 89.13(18) . 7_556
O4 Cd1 O6 83.3(2) 7_566 7_556
O1 Cd1 O6 99.77(17) 5_565 7_556
O2 Cd1 O6 129.4(2) 5_565 7_556
O5 Cd1 O6 53.56(17) 7_556 7_556
N2 Cd1 O3 96.2(2) . 7_566
O4 Cd1 O3 51.6(2) 7_566 7_566
O1 Cd1 O3 124.6(2) 5_565 7_566
O2 Cd1 O3 79.0(2) 5_565 7_566
O5 Cd1 O3 112.8(2) 7_556 7_566
O6 Cd1 O3 134.86(17) 7_556 7_566
N2 Cd1 C7 113.72(19) . 5_565
O4 Cd1 C7 144.2(3) 7_566 5_565
O1 Cd1 C7 27.36(19) 5_565 5_565
O2 Cd1 C7 27.4(2) 5_565 5_565
O5 Cd1 C7 83.37(19) 7_556 5_565
O6 Cd1 C7 115.55(18) 7_556 5_565
O3 Cd1 C7 103.1(2) 7_566 5_565
N2 Cd1 C8 97.4(2) . 7_566
O4 Cd1 C8 25.2(2) 7_566 7_566
O1 Cd1 C8 150.1(2) 5_565 7_566
O2 Cd1 C8 98.4(2) 5_565 7_566
O5 Cd1 C8 98.7(2) 7_556 7_566
O6 Cd1 C8 108.5(2) 7_556 7_566
O3 Cd1 C8 26.4(2) 7_566 7_566
C7 Cd1 C8 125.2(2) 5_565 7_566
C1 N1 C2 115.1(5) . .
C3 N2 C1 113.0(5) . .
C3 N2 Cd1 120.7(4) . .
C1 N2 Cd1 121.6(4) . .
C2 N3 C3 113.7(5) . .
C1 N4 C4 120.5(6) . .
C2 N5 C5 123.4(5) . .
C3 N6 C6 119.8(6) . .
C28 N7 C28 113.0(15) . 2_656
C29 N8 C29 123.0(19) . 2_554
N1 C1 N4 118.8(5) . .
N1 C1 N2 124.8(5) . .
N4 C1 N2 116.3(5) . .
N3 C2 N1 126.9(6) . .
N3 C2 N5 115.6(5) . .
N1 C2 N5 117.4(5) . .
N3 C3 N6 116.3(5) . .
N3 C3 N2 126.5(5) . .
N6 C3 N2 117.0(6) . .
N4 C4 C10 110.1(6) . .
N5 C5 C16 111.9(6) . .
N6 C6 C22 111.2(7) . .
O2 C7 O1 121.6(6) . .
O2 C7 C13 119.3(6) . .
O1 C7 C13 119.0(6) . .
O2 C7 Cd1 62.6(4) . 5_565
O1 C7 Cd1 59.4(3) . 5_565
C13 C7 Cd1 171.4(5) . 5_565
O4 C8 O3 120.0(8) . .
O4 C8 C19 118.1(8) . .
O3 C8 C19 121.7(9) . .
O4 C8 Cd1 56.3(4) . 7_566
O3 C8 Cd1 63.7(5) . 7_566
C19 C8 Cd1 170.6(6) . 7_566
O5 C9 O6 122.4(6) . .
O5 C9 C25 119.5(6) . .
O6 C9 C25 118.2(6) . .
C11 C10 C15 118.0(6) . .
C11 C10 C4 124.9(7) . .
C15 C10 C4 117.0(7) . .
C10 C11 C12 123.4(7) . .
C11 C12 C13 117.3(6) . .
C14 C13 C12 120.3(6) . .
C14 C13 C7 120.4(6) . .
C12 C13 C7 119.3(6) . .
C13 C14 C15 121.0(7) . .
C14 C15 C10 119.9(7) . .
C17 C16 C21 117.7(6) . .
C17 C16 C5 121.4(6) . .
C21 C16 C5 120.9(7) . .
C18 C17 C16 120.7(7) . .
C17 C18 C19 122.4(8) . .
C18 C19 C20 117.8(7) . .
C18 C19 C8 121.6(8) . .
C20 C19 C8 120.6(7) . .
C21 C20 C19 120.2(7) . .
C20 C21 C16 121.0(8) . .
C23 C22 C27 118.0(7) . .
C23 C22 C6 118.9(9) . .
C27 C22 C6 123.1(9) . .
C22 C23 C24 120.2(8) . .
C25 C24 C23 121.4(8) . .
C24 C25 C26 118.8(6) . .
C24 C25 C9 120.1(7) . .
C26 C25 C9 121.1(6) . .
C27 C26 C25 118.2(7) . .
C26 C27 C22 123.4(8) . .
C7 O1 Cd1 93.3(4) . 5_565
C7 O2 Cd1 90.0(4) . 5_565
C8 O3 Cd1 89.9(6) . 7_566
C8 O4 Cd1 98.5(6) . 7_566
C9 O5 Cd1 92.0(4) . 7_556
C9 O6 Cd1 90.0(4) . 7_556
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 N2 2.319(5) .
Cd1 O4 2.324(6) 7_566
Cd1 O1 2.355(5) 5_565
Cd1 O2 2.426(6) 5_565
Cd1 O5 2.435(6) 7_556
Cd1 O6 2.450(5) 7_556
Cd1 O3 2.476(7) 7_566
Cd1 C7 2.733(6) 5_565
Cd1 C8 2.762(8) 7_566
N1 C1 1.328(8) .
N1 C2 1.334(7) .
N2 C3 1.361(7) .
N2 C1 1.376(7) .
N3 C2 1.330(7) .
N3 C3 1.334(8) .
N4 C1 1.350(7) .
N4 C4 1.451(8) .
N5 C2 1.352(8) .
N5 C5 1.454(8) .
N6 C3 1.361(8) .
N6 C6 1.455(9) .
N7 C28 1.58(2) .
N7 C28 1.58(2) 2_656
N8 C29 1.391(15) .
N8 C29 1.391(15) 2_554
C4 C10 1.531(8) .
C5 C16 1.525(9) .
C6 C22 1.506(11) .
C7 O2 1.257(9) .
C7 O1 1.258(8) .
C7 C13 1.519(8) .
C7 Cd1 2.733(6) 5_565
C8 O4 1.189(11) .
C8 O3 1.228(10) .
C8 C19 1.491(10) .
C8 Cd1 2.762(8) 7_566
C9 O5 1.228(8) .
C9 O6 1.284(8) .
C9 C25 1.507(8) .
C10 C11 1.366(11) .
C10 C15 1.401(11) .
C11 C12 1.377(9) .
C12 C13 1.418(9) .
C13 C14 1.356(9) .
C14 C15 1.384(9) .
C16 C17 1.393(11) .
C16 C21 1.395(9) .
C17 C18 1.359(10) .
C18 C19 1.377(11) .
C19 C20 1.398(13) .
C20 C21 1.384(11) .
C22 C23 1.358(13) .
C22 C27 1.372(12) .
C23 C24 1.414(11) .
C24 C25 1.336(10) .
C25 C26 1.427(10) .
C26 C27 1.363(10) .
O1 Cd1 2.355(5) 5_565
O2 Cd1 2.426(6) 5_565
O3 Cd1 2.476(7) 7_566
O4 Cd1 2.324(6) 7_566
O5 Cd1 2.435(6) 7_556
O6 Cd1 2.450(5) 7_556
