#------------------------------------------------------------------------------
#$Date: 2016-03-26 23:06:14 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180529 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/98/7219853.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_7219853
loop_
_publ_author_name
'Calahorro, Antonio J.'
'San Sebastián, Eider'
'Salinas-Castillo, Alfonso'
'Seco, Jose M.'
'Mendicute-Fierro, Claudio'
'Fernández, Belén'
'Rodríguez-Diéguez, Antonio'
_publ_section_title
;
 Effect of π--π stacking interactions on the emission properties of
 cadmium metal--organic frameworks based on
 1,4-bis(4-pyridyl)-2,3-diaza-1,3-butadiene
;
_journal_issue                   19
_journal_name_full               CrystEngComm
_journal_page_first              3659
_journal_paper_doi               10.1039/C5CE00010F
_journal_volume                  17
_journal_year                    2015
_chemical_formula_sum            'C19 H22 Cd N4 O5'
_chemical_formula_weight         498.81
_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
_audit_update_record
;
2015-03-01 deposited with the CCDC.
2015-03-10 downloaded from the CCDC.
;
_cell_angle_alpha                94.84(2)
_cell_angle_beta                 107.40(2)
_cell_angle_gamma                110.62(2)
_cell_formula_units_Z            2
_cell_length_a                   8.63(2)
_cell_length_b                   10.32(2)
_cell_length_c                   13.12(3)
_cell_measurement_reflns_used    266
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      19.65
_cell_measurement_theta_min      2.43
_cell_volume                     1020(4)
_computing_cell_refinement       'Bruker smart'
_computing_data_collection       'Bruker smart'
_computing_data_reduction        'Bruker smart'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.863
_diffrn_measured_fraction_theta_max 0.863
_diffrn_measurement_device_type  'Bruker Axs APEX automatic diffractometer'
_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     0.71069
_diffrn_reflns_av_R_equivalents  0.0647
_diffrn_reflns_av_sigmaI/netI    0.1132
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            2382
_diffrn_reflns_theta_full        20.78
_diffrn_reflns_theta_max         20.78
_diffrn_reflns_theta_min         1.66
_exptl_absorpt_coefficient_mu    1.108
_exptl_absorpt_correction_T_max  0.745
_exptl_absorpt_correction_T_min  0.505
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Bruker SADABS (Bruker, 1999)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.623
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             504
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.834
_refine_diff_density_min         -0.943
_refine_diff_density_rms         0.145
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     258
_refine_ls_number_reflns         1842
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0945
_refine_ls_R_factor_gt           0.0673
_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)+(0.0819P)²+0.4975P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1490
_refine_ls_wR_factor_ref         0.1650
_reflns_number_gt                1377
_reflns_number_total             1842
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ce00010f2.cif
_cod_data_source_block           a2104m_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

'_exptl_absorpt_correction_type' value 'Empirical' changed to
'empirical' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/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 3105 2015-03-04 15:46:00Z robertas 

 Adding full bibliography for 7219850--7219856.cif.
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7219853
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 0.85169(14) 0.07107(11) 0.40126(9) 0.0231(4) Uani 1 1 d .
C1A C 1.0013(18) 0.3685(15) 0.5755(11) 0.021(4) Uani 1 1 d .
H1A H 1.0782 0.3969 0.5373 0.026 Uiso 1 1 calc R
C1B C 0.7835(19) -0.1954(15) 0.5615(12) 0.024(4) Uani 1 1 d .
C1E C 0.595(2) 0.202(2) 0.0083(15) 0.059(5) Uani 1 1 d .
H1E1 H 0.5238 0.2303 -0.0506 0.071 Uiso 1 1 calc R
H1E2 H 0.5164 0.1162 0.0210 0.071 Uiso 1 1 calc R
C2A C 1.003(2) 0.4679(16) 0.6506(12) 0.032(4) Uani 1 1 d .
H2A H 1.0771 0.5624 0.6606 0.039 Uiso 1 1 calc R
C2B C 0.5882(18) -0.2682(16) 0.5456(12) 0.028(4) Uani 1 1 d .
H2B1 H 0.5301 -0.2057 0.5205 0.033 Uiso 1 1 calc R
H2B2 H 0.5356 -0.3532 0.4887 0.033 Uiso 1 1 calc R
C2E C 0.729(2) 0.1666(18) -0.0300(14) 0.049(5) Uani 1 1 d .
H2E1 H 0.8087 0.2504 -0.0426 0.074 Uiso 1 1 d R
H2E2 H 0.6679 0.0956 -0.0965 0.074 Uiso 1 1 d R
H2E3 H 0.7950 0.1314 0.0252 0.074 Uiso 1 1 d R
C3A C 0.8961(18) 0.4307(15) 0.7123(11) 0.021(4) Uani 1 1 d .
C3B C 0.5528(18) -0.3081(15) 0.6467(13) 0.031(4) Uani 1 1 d .
H3B1 H 0.6276 -0.3557 0.6800 0.037 Uiso 1 1 calc R
H3B2 H 0.4307 -0.3739 0.6261 0.037 Uiso 1 1 calc R
C4A C 0.7892(18) 0.2856(15) 0.6937(12) 0.025(4) Uani 1 1 d .
H4A H 0.7177 0.2540 0.7348 0.030 Uiso 1 1 calc R
C4B C 0.588(2) -0.1760(16) 0.7324(13) 0.034(4) Uani 1 1 d .
H4B1 H 0.5948 -0.2015 0.8026 0.041 Uiso 1 1 calc R
H4B2 H 0.7005 -0.1009 0.7413 0.041 Uiso 1 1 calc R
C5A C 0.7915(17) 0.1900(16) 0.6132(11) 0.021(4) Uani 1 1 d .
H5A H 0.7191 0.0946 0.6009 0.026 Uiso 1 1 calc R
C5B C 0.441(2) -0.1248(16) 0.6941(12) 0.027(4) Uani 1 1 d .
C6A C 0.893(2) 0.5391(15) 0.7903(12) 0.029(4) Uani 1 1 d .
H6A H 0.9598 0.6341 0.7953 0.035 Uiso 1 1 calc R
C7A C 0.7713(18) -0.4089(15) 0.0021(13) 0.028(4) Uani 1 1 d .
H7A H 0.7260 -0.5038 0.0058 0.034 Uiso 1 1 calc R
C8A C 0.8815(17) -0.0605(15) 0.1813(12) 0.023(4) Uiso 1 1 d .
H8A H 0.9370 0.0357 0.1842 0.027 Uiso 1 1 calc R
C9A C 0.873(2) -0.1562(16) 0.0969(11) 0.028(4) Uani 1 1 d .
H9A H 0.9247 -0.1240 0.0463 0.034 Uiso 1 1 calc R
C10A C 0.7853(18) -0.3006(16) 0.0883(12) 0.028(4) Uani 1 1 d .
C11A C 0.7162(19) -0.3413(16) 0.1712(12) 0.031(4) Uani 1 1 d .
H11A H 0.6622 -0.4366 0.1716 0.038 Uiso 1 1 calc R
C12A C 0.7302(19) -0.2359(17) 0.2531(12) 0.027(4) Uani 1 1 d U
H12A H 0.6788 -0.2630 0.3050 0.032 Uiso 1 1 calc R
N1A N 0.8934(14) 0.2300(12) 0.5534(9) 0.021(3) Uani 1 1 d .
N2A N 0.8004(16) 0.5053(13) 0.8524(10) 0.029(3) Uani 1 1 d .
N3A N 0.8201(16) 0.6250(12) 0.9226(11) 0.030(3) Uani 1 1 d .
N4A N 0.8148(14) -0.0990(11) 0.2581(9) 0.022(3) Uani 1 1 d .
O1B O 0.8330(12) -0.1027(10) 0.5077(8) 0.029(3) Uani 1 1 d .
O1E O 0.6640(15) 0.3074(11) 0.1020(9) 0.045(3) Uani 1 1 d .
O2B O 0.8951(13) -0.2314(10) 0.6288(8) 0.030(2) Uani 1 1 d .
O3B O 0.4535(12) -0.0290(10) 0.6451(8) 0.026(2) Uani 1 1 d .
O4B O 0.3015(12) -0.1885(10) 0.7165(8) 0.029(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'
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'
H H 0.0000 0.0000 '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
N4A Cd1 N1A 175.6(4) . .
N4A Cd1 O1B 87.5(4) . .
N1A Cd1 O1B 88.3(4) . .
N4A Cd1 O3B 96.5(4) . 2_656
N1A Cd1 O3B 84.9(4) . 2_656
O1B Cd1 O3B 93.1(3) . 2_656
N4A Cd1 O2B 89.3(4) . 2_756
N1A Cd1 O2B 92.5(4) . 2_756
O1B Cd1 O2B 129.4(3) . 2_756
O3B Cd1 O2B 137.4(3) 2_656 2_756
N4A Cd1 O4B 94.2(4) . 2_656
N1A Cd1 O4B 90.0(4) . 2_656
O1B Cd1 O4B 147.3(3) . 2_656
O3B Cd1 O4B 54.2(3) 2_656 2_656
O2B Cd1 O4B 83.3(4) 2_756 2_656
N4A Cd1 O1B 90.9(3) . 2_756
N1A Cd1 O1B 86.9(4) . 2_756
O1B Cd1 O1B 75.9(4) . 2_756
O3B Cd1 O1B 166.5(3) 2_656 2_756
O2B Cd1 O1B 53.7(3) 2_756 2_756
O4B Cd1 O1B 136.6(3) 2_656 2_756
N4A Cd1 C5B 98.6(4) . 2_656
N1A Cd1 C5B 84.5(4) . 2_656
O1B Cd1 C5B 119.4(4) . 2_656
O3B Cd1 C5B 26.4(4) 2_656 2_656
O2B Cd1 C5B 111.0(4) 2_756 2_656
O4B Cd1 C5B 28.1(4) 2_656 2_656
O1B Cd1 C5B 162.1(4) 2_756 2_656
N1A C1A C2A 123.2(13) . .
N1A C1A H1A 118.4 . .
C2A C1A H1A 118.4 . .
O1B C1B O2B 121.1(13) . .
O1B C1B C2B 120.1(13) . .
O2B C1B C2B 118.8(14) . .
O1E C1E C2E 116.4(14) . .
O1E C1E H1E1 108.2 . .
C2E C1E H1E1 108.2 . .
O1E C1E H1E2 108.2 . .
C2E C1E H1E2 108.2 . .
H1E1 C1E H1E2 107.4 . .
C1A C2A C3A 120.7(14) . .
C1A C2A H2A 119.6 . .
C3A C2A H2A 119.6 . .
C3B C2B C1B 114.4(12) . .
C3B C2B H2B1 108.7 . .
C1B C2B H2B1 108.7 . .
C3B C2B H2B2 108.7 . .
C1B C2B H2B2 108.7 . .
H2B1 C2B H2B2 107.6 . .
C1E C2E H2E1 109.5 . .
C1E C2E H2E2 109.5 . .
H2E1 C2E H2E2 109.5 . .
C1E C2E H2E3 109.5 . .
H2E1 C2E H2E3 109.5 . .
H2E2 C2E H2E3 109.5 . .
C2A C3A C4A 116.5(13) . .
C2A C3A C6A 120.5(13) . .
C4A C3A C6A 122.9(13) . .
C2B C3B C4B 112.3(12) . .
C2B C3B H3B1 109.1 . .
C4B C3B H3B1 109.1 . .
C2B C3B H3B2 109.1 . .
C4B C3B H3B2 109.1 . .
H3B1 C3B H3B2 107.9 . .
C5A C4A C3A 119.4(13) . .
C5A C4A H4A 120.3 . .
C3A C4A H4A 120.3 . .
C5B C4B C3B 109.7(12) . .
C5B C4B H4B1 109.7 . .
C3B C4B H4B1 109.7 . .
C5B C4B H4B2 109.7 . .
C3B C4B H4B2 109.7 . .
H4B1 C4B H4B2 108.2 . .
N1A C5A C4A 122.4(14) . .
N1A C5A H5A 118.8 . .
C4A C5A H5A 118.8 . .
O3B C5B O4B 121.9(13) . .
O3B C5B C4B 122.0(13) . .
O4B C5B C4B 116.1(14) . .
O3B C5B Cd1 60.6(7) . 2_656
O4B C5B Cd1 62.0(7) . 2_656
C4B C5B Cd1 170.7(10) . 2_656
N2A C6A C3A 121.2(13) . .
N2A C6A H6A 119.4 . .
C3A C6A H6A 119.4 . .
N3A C7A C10A 121.0(13) 1_544 .
N3A C7A H7A 119.5 1_544 .
C10A C7A H7A 119.5 . .
N4A C8A C9A 123.4(13) . .
N4A C8A H8A 118.3 . .
C9A C8A H8A 118.3 . .
C8A C9A C10A 119.6(14) . .
C8A C9A H9A 120.2 . .
C10A C9A H9A 120.2 . .
C9A C10A C11A 116.8(14) . .
C9A C10A C7A 123.1(14) . .
C11A C10A C7A 120.0(14) . .
C12A C11A C10A 119.3(14) . .
C12A C11A H11A 120.3 . .
C10A C11A H11A 120.3 . .
N4A C12A C11A 121.8(13) . .
N4A C12A H12A 119.1 . .
C11A C12A H12A 119.1 . .
C5A N1A C1A 117.5(11) . .
C5A N1A Cd1 119.7(9) . .
C1A N1A Cd1 122.1(9) . .
C6A N2A N3A 111.9(12) . .
C7A N3A N2A 111.1(11) 1_566 .
C8A N4A C12A 119.0(12) . .
C8A N4A Cd1 120.2(9) . .
C12A N4A Cd1 120.7(9) . .
C1B O1B Cd1 164.9(9) . .
C1B O1B Cd1 90.2(8) . 2_756
Cd1 O1B Cd1 104.1(4) . 2_756
C1B O2B Cd1 95.0(9) . 2_756
C5B O3B Cd1 93.0(8) . 2_656
C5B O4B Cd1 89.9(8) . 2_656
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 N4A 2.325(12) .
Cd1 N1A 2.326(12) .
Cd1 O1B 2.356(10) .
Cd1 O3B 2.385(10) 2_656
Cd1 O2B 2.398(11) 2_756
Cd1 O4B 2.414(9) 2_656
Cd1 O1B 2.511(11) 2_756
Cd1 C5B 2.733(15) 2_656
C1A N1A 1.352(17) .
C1A C2A 1.354(19) .
C1A H1A 0.9300 .
C1B O1B 1.266(16) .
C1B O2B 1.282(16) .
C1B C2B 1.52(2) .
C1E O1E 1.39(2) .
C1E C2E 1.53(2) .
C1E H1E1 0.9700 .
C1E H1E2 0.9700 .
C2A C3A 1.380(19) .
C2A H2A 0.9300 .
C2B C3B 1.506(19) .
C2B H2B1 0.9700 .
C2B H2B2 0.9700 .
C2E H2E1 0.9600 .
C2E H2E2 0.9600 .
C2E H2E3 0.9600 .
C3A C4A 1.41(2) .
C3A C6A 1.462(19) .
C3B C4B 1.57(2) .
C3B H3B1 0.9700 .
C3B H3B2 0.9700 .
C4A C5A 1.392(19) .
C4A H4A 0.9300 .
C4B C5B 1.512(19) .
C4B H4B1 0.9700 .
C4B H4B2 0.9700 .
C5A N1A 1.331(16) .
C5A H5A 0.9300 .
C5B O3B 1.215(16) .
C5B O4B 1.287(17) .
C5B Cd1 2.733(15) 2_656
C6A N2A 1.294(18) .
C6A H6A 0.9300 .
C7A N3A 1.269(17) 1_544
C7A C10A 1.47(2) .
C7A H7A 0.9300 .
C8A N4A 1.326(17) .
C8A C9A 1.385(19) .
C8A H8A 0.9300 .
C9A C10A 1.39(2) .
C9A H9A 0.9300 .
C10A C11A 1.42(2) .
C11A C12A 1.41(2) .
C11A H11A 0.9300 .
C12A N4A 1.328(17) .
C12A H12A 0.9300 .
N2A N3A 1.404(16) .
N3A C7A 1.269(17) 1_566
O1B Cd1 2.511(11) 2_756
O2B Cd1 2.398(10) 2_756
O3B Cd1 2.385(10) 2_656
O4B Cd1 2.414(9) 2_656
