#------------------------------------------------------------------------------
#$Date: 2016-11-08 21:34:39 +0200 (Tue, 08 Nov 2016) $
#$Revision: 188104 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/66/7226631.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_7226631
loop_
_publ_author_name
'Yang, Jin-Xia'
'Qin, Ye-Yan'
'Ye, Run-Ping'
'Zhang, Xin'
'Yao, Yuan-Gen'
_publ_section_title
;
 Employing mixed-ligand strategy to construct a series of luminescent
 Cd(ii) compounds with structural diversities
;
_journal_issue                   42
_journal_name_full               CrystEngComm
_journal_page_first              8309
_journal_paper_doi               10.1039/C6CE01607C
_journal_volume                  18
_journal_year                    2016
_chemical_formula_moiety         'C14 H18 Cd N4 O5'
_chemical_formula_sum            'C14 H18 Cd N4 O5'
_chemical_formula_weight         434.73
_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
_audit_update_record
;
2016-01-06 deposited with the CCDC.
2016-09-23 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 115.300(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   20.8809(10)
_cell_length_b                   10.6287(4)
_cell_length_c                   16.6021(7)
_cell_measurement_reflns_used    2814
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.5340
_cell_measurement_theta_min      3.4850
_cell_volume                     3331.2(3)
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_collection       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'multiwire proportional'
_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     0.71073
_diffrn_reflns_av_R_equivalents  0.0241
_diffrn_reflns_av_sigmaI/netI    0.0352
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            6493
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.65
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    1.343
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.89535
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   crystalclear
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.734
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1744.0
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.651
_refine_diff_density_min         -0.537
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     221
_refine_ls_number_reflns         2934
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.0375
_refine_ls_R_factor_gt           0.0289
_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)+(0.0277P)²+5.7961P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0626
_refine_ls_wR_factor_ref         0.0675
_reflns_number_gt                2489
_reflns_number_total             2934
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6ce01607c2.cif
_cod_data_source_block           compound-2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7226631--7226638.cif.
;
_cod_original_cell_volume        3331.2(2)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7226631
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 0.113524(11) 0.65031(2) 0.061109(14) 0.02741(10) Uani 1 1 d .
C1 C 0.0741(2) 0.6332(3) -0.1280(2) 0.0355(8) Uani 1 1 d .
C2 C 0.03476(19) 0.6311(3) -0.2281(2) 0.0351(8) Uani 1 1 d .
H2A H 0.0613 0.6298 -0.2611 0.042 Uiso 1 1 calc R
C3 C 0.0356(2) 0.6848(4) 0.1604(3) 0.0443(10) Uani 1 1 d .
C4 C -0.0114(2) 0.6889(4) 0.2081(3) 0.0455(10) Uani 1 1 d .
H4A H -0.0602 0.6916 0.1739 0.055 Uiso 1 1 calc R
C5 C 0.0885(2) 0.9494(4) 0.0539(2) 0.0449(10) Uani 1 1 d .
H5A H 0.0419 0.9320 0.0432 0.054 Uiso 1 1 calc R
C6 C 0.1163(2) 1.0651(4) 0.0614(3) 0.0516(11) Uani 1 1 d .
H6A H 0.0931 1.1412 0.0570 0.062 Uiso 1 1 calc R
C7 C 0.19682(19) 0.9261(4) 0.0785(2) 0.0362(8) Uani 1 1 d .
H7A H 0.2401 0.8900 0.0883 0.043 Uiso 1 1 calc R
C8 C 0.2368(3) 1.1479(4) 0.0873(3) 0.0684(14) Uani 1 1 d .
H8A H 0.2844 1.1143 0.1173 0.082 Uiso 1 1 calc R
H8B H 0.2319 1.2153 0.1236 0.082 Uiso 1 1 calc R
C9 C 0.2253(3) 1.1985(4) -0.0021(3) 0.0643(13) Uani 1 1 d .
H9A H 0.2307 1.1304 -0.0376 0.077 Uiso 1 1 calc R
H9B H 0.1771 1.2294 -0.0321 0.077 Uiso 1 1 calc R
C10 C 0.24395(17) 0.4806(4) 0.1929(2) 0.0382(9) Uani 1 1 d .
H10A H 0.2146 0.4412 0.2143 0.046 Uiso 1 1 calc R
C11 C 0.31178(17) 0.4482(4) 0.2141(2) 0.0370(9) Uani 1 1 d .
H11A H 0.3374 0.3832 0.2516 0.044 Uiso 1 1 calc R
C12 C 0.28152(17) 0.6072(3) 0.1230(2) 0.0326(8) Uani 1 1 d .
H12A H 0.2838 0.6719 0.0866 0.039 Uiso 1 1 calc R
C13 C 0.40346(16) 0.5278(4) 0.1644(2) 0.0366(8) Uani 1 1 d .
H13A H 0.4060 0.5985 0.1289 0.044 Uiso 1 1 calc R
H13B H 0.4068 0.4512 0.1346 0.044 Uiso 1 1 calc R
C14 C 0.46532(16) 0.5339(3) 0.2547(2) 0.0324(8) Uani 1 1 d .
H14A H 0.4641 0.4621 0.2901 0.039 Uiso 1 1 calc R
H14B H 0.4621 0.6097 0.2853 0.039 Uiso 1 1 calc R
O1 O 0.03807(14) 0.6349(3) -0.08421(16) 0.0558(8) Uani 1 1 d .
O1W O 0.08411(13) 0.4324(3) 0.06867(18) 0.0464(7) Uani 1 1 d D
H1WA H 0.0568 0.4080 0.0189 0.070 Uiso 1 1 calc RD
O2 O 0.13918(14) 0.6358(3) -0.09353(18) 0.0555(8) Uani 1 1 d .
O3 O 0.10033(17) 0.6703(3) 0.2012(2) 0.0605(8) Uani 1 1 d .
O4 O 0.00511(16) 0.6980(3) 0.07787(19) 0.0573(8) Uani 1 1 d .
N1 N 0.13904(15) 0.8612(3) 0.06433(18) 0.0338(7) Uani 1 1 d .
N2 N 0.18546(18) 1.0492(3) 0.0769(2) 0.0456(8) Uani 1 1 d .
N3 N 0.22498(13) 0.5803(3) 0.13532(18) 0.0324(7) Uani 1 1 d .
N4 N 0.33520(13) 0.5303(3) 0.16902(17) 0.0302(6) Uani 1 1 d .
H1WB H 0.066(3) 0.410(7) 0.1042(13) 0.21(4) Uiso 1 1 d 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
N3 Cd1 O1 130.54(10) . .
N3 Cd1 N1 97.74(10) . .
O1 Cd1 N1 98.32(10) . .
N3 Cd1 O1W 83.14(10) . .
O1 Cd1 O1W 84.78(10) . .
N1 Cd1 O1W 174.91(10) . .
N3 Cd1 O4 142.97(10) . .
O1 Cd1 O4 83.07(10) . .
N1 Cd1 O4 90.67(10) . .
O1W Cd1 O4 85.68(10) . .
N3 Cd1 O3 91.05(10) . .
O1 Cd1 O3 135.01(10) . .
N1 Cd1 O3 90.70(10) . .
O1W Cd1 O3 84.27(10) . .
O4 Cd1 O3 52.67(10) . .
O2 C1 O1 123.4(3) . .
O2 C1 C2 119.1(3) . .
O1 C1 C2 117.5(3) . .
C2 C2 C1 124.1(4) 2_554 .
C2 C2 H2A 117.9 2_554 .
C1 C2 H2A 117.9 . .
O3 C3 O4 122.8(4) . .
O3 C3 C4 121.5(4) . .
O4 C3 C4 115.6(4) . .
C4 C4 C3 123.8(5) 2 .
C4 C4 H4A 118.1 2 .
C3 C4 H4A 118.1 . .
C6 C5 N1 109.7(3) . .
C6 C5 H5A 125.2 . .
N1 C5 H5A 125.2 . .
C5 C6 N2 106.5(4) . .
C5 C6 H6A 126.7 . .
N2 C6 H6A 126.7 . .
N1 C7 N2 111.6(3) . .
N1 C7 H7A 124.2 . .
N2 C7 H7A 124.2 . .
N2 C8 C9 110.0(4) . .
N2 C8 H8A 109.7 . .
C9 C8 H8A 109.7 . .
N2 C8 H8B 109.7 . .
C9 C8 H8B 109.7 . .
H8A C8 H8B 108.2 . .
C9 C9 C8 113.8(5) 7_575 .
C9 C9 H9A 108.8 7_575 .
C8 C9 H9A 108.8 . .
C9 C9 H9B 108.8 7_575 .
C8 C9 H9B 108.8 . .
H9A C9 H9B 107.7 . .
C11 C10 N3 109.8(3) . .
C11 C10 H10A 125.1 . .
N3 C10 H10A 125.1 . .
C10 C11 N4 105.9(3) . .
C10 C11 H11A 127.0 . .
N4 C11 H11A 127.0 . .
N3 C12 N4 111.7(3) . .
N3 C12 H12A 124.2 . .
N4 C12 H12A 124.2 . .
N4 C13 C14 112.8(3) . .
N4 C13 H13A 109.0 . .
C14 C13 H13A 109.0 . .
N4 C13 H13B 109.0 . .
C14 C13 H13B 109.0 . .
H13A C13 H13B 107.8 . .
C13 C14 C14 110.3(3) . 2_655
C13 C14 H14A 109.6 . .
C14 C14 H14A 109.6 2_655 .
C13 C14 H14B 109.6 . .
C14 C14 H14B 109.6 2_655 .
H14A C14 H14B 108.1 . .
C1 O1 Cd1 107.7(2) . .
Cd1 O1W H1WA 109.5 . .
Cd1 O1W H1WB 120(5) . .
H1WA O1W H1WB 106.8 . .
C3 O3 Cd1 91.7(2) . .
C3 O4 Cd1 92.2(3) . .
C7 N1 C5 105.2(3) . .
C7 N1 Cd1 134.3(3) . .
C5 N1 Cd1 120.5(2) . .
C7 N2 C6 107.0(3) . .
C7 N2 C8 126.2(4) . .
C6 N2 C8 126.8(4) . .
C12 N3 C10 105.5(3) . .
C12 N3 Cd1 129.3(2) . .
C10 N3 Cd1 124.3(2) . .
C12 N4 C11 107.2(3) . .
C12 N4 C13 125.6(3) . .
C11 N4 C13 127.0(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 N3 2.244(3) .
Cd1 O1 2.254(2) .
Cd1 N1 2.300(3) .
Cd1 O1W 2.413(3) .
Cd1 O4 2.449(3) .
Cd1 O3 2.466(3) .
C1 O2 1.229(4) .
C1 O1 1.250(4) .
C1 C2 1.508(5) .
C2 C2 1.317(7) 2_554
C2 H2A 0.9300 .
C3 O3 1.235(5) .
C3 O4 1.249(5) .
C3 C4 1.502(5) .
C4 C4 1.264(7) 2
C4 H4A 0.9300 .
C5 C6 1.342(6) .
C5 N1 1.366(5) .
C5 H5A 0.9300 .
C6 N2 1.364(5) .
C6 H6A 0.9300 .
C7 N1 1.320(4) .
C7 N2 1.328(5) .
C7 H7A 0.9300 .
C8 N2 1.457(5) .
C8 C9 1.499(6) .
C8 H8A 0.9700 .
C8 H8B 0.9700 .
C9 C9 1.483(8) 7_575
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C10 C11 1.350(5) .
C10 N3 1.368(4) .
C10 H10A 0.9300 .
C11 N4 1.370(4) .
C11 H11A 0.9300 .
C12 N3 1.313(4) .
C12 N4 1.332(4) .
C12 H12A 0.9300 .
C13 N4 1.460(4) .
C13 C14 1.505(5) .
C13 H13A 0.9700 .
C13 H13B 0.9700 .
C14 C14 1.522(6) 2_655
C14 H14A 0.9700 .
C14 H14B 0.9700 .
O1W H1WA 0.8200 .
O1W H1WB 0.853(10) .
