#------------------------------------------------------------------------------
#$Date: 2016-11-08 20:34:39 +0100 (mar 08 de nov de 2016) $
#$Revision: 188104 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/66/7226633.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_7226633
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         'C10 H13 Cd N2 O4'
_chemical_formula_sum            'C10 H13 Cd N2 O4'
_chemical_formula_weight         337.63
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 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                 113.611(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.3607(4)
_cell_length_b                   8.3293(4)
_cell_length_c                   15.9905(10)
_cell_measurement_reflns_used    1445
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.0700
_cell_measurement_theta_min      2.3698
_cell_volume                     1142.38(11)
_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 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω 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  0.0263
_diffrn_reflns_av_sigmaI/netI    0.0371
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            4271
_diffrn_reflns_theta_full        24.98
_diffrn_reflns_theta_max         24.98
_diffrn_reflns_theta_min         2.37
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    1.963
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.42572
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   crystalclear
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.963
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       sheet
_exptl_crystal_F_000             668.0
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.587
_refine_diff_density_min         -0.534
_refine_diff_density_rms         0.120
_refine_ls_extinction_coef       0.0167(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     157
_refine_ls_number_reflns         2014
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0453
_refine_ls_R_factor_gt           0.0316
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0438P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0796
_refine_ls_wR_factor_ref         0.0931
_reflns_number_gt                1457
_reflns_number_total             2014
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6ce01607c2.cif
_cod_data_source_block           compound-4
_cod_depositor_comments
'Adding full bibliography for 7226631--7226638.cif.'
_cod_original_cell_volume        1142.38(10)
_cod_original_sg_symbol_Hall     '-P 2yc '
_cod_original_sg_symbol_H-M      'P 2/c '
_cod_database_code               7226633
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, 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 0.5000 0.99612(4) 0.2500 0.02431(19) Uani 1 2 d S
Cd2 Cd 0.5000 1.0000 0.5000 0.02099(19) Uani 1 2 d S
C1 C 0.3316(4) 0.7818(4) 0.3078(2) 0.0251(8) Uani 1 1 d .
C2 C 0.2343(4) 0.6699(4) 0.3373(3) 0.0355(10) Uani 1 1 d .
H2A H 0.1256 0.7011 0.3078 0.043 Uiso 1 1 calc R
H2B H 0.2656 0.6792 0.4028 0.043 Uiso 1 1 calc R
C3 C 0.2515(5) 0.4955(4) 0.3135(3) 0.0353(11) Uani 1 1 d .
H3A H 0.1743 0.4305 0.3240 0.042 Uiso 1 1 calc R
H3B H 0.2312 0.4884 0.2492 0.042 Uiso 1 1 calc R
C4 C 0.4117(5) 0.4291(5) 0.3690(2) 0.0435(11) Uani 1 1 d .
H4A H 0.4881 0.5003 0.3620 0.052 Uiso 1 1 calc R
H4B H 0.4280 0.4310 0.4328 0.052 Uiso 1 1 calc R
C5 C 0.4425(4) 0.2615(5) 0.3454(3) 0.0278(9) Uani 1 1 d .
C6 C 0.1292(4) 1.0812(5) 0.3707(2) 0.0305(9) Uani 1 1 d .
H6A H 0.1325 1.0388 0.3177 0.037 Uiso 1 1 calc R
C7 C 0.0013(4) 1.1453(5) 0.3774(2) 0.0337(10) Uani 1 1 d .
H7A H -0.0976 1.1550 0.3309 0.040 Uiso 1 1 calc R
C8 C 0.1974(4) 1.1565(4) 0.5091(2) 0.0294(9) Uani 1 1 d .
H8A H 0.2566 1.1767 0.5706 0.035 Uiso 1 1 calc R
C9 C -0.0489(4) 1.2730(5) 0.5068(3) 0.0377(10) Uani 1 1 d .
H9A H 0.0004 1.2621 0.5727 0.045 Uiso 1 1 calc R
H9B H -0.1496 1.2203 0.4860 0.045 Uiso 1 1 calc R
C10 C -0.0733(4) 1.4511(5) 0.4823(3) 0.0404(10) Uani 1 1 d .
H10A H -0.1215 1.4612 0.4164 0.048 Uiso 1 1 calc R
H10B H -0.1451 1.4950 0.5063 0.048 Uiso 1 1 calc R
O1 O 0.4508(3) 0.8467(3) 0.36787(15) 0.0335(7) Uani 1 1 d .
O2 O 0.2940(3) 0.8090(3) 0.22509(16) 0.0412(7) Uani 1 1 d .
O3 O 0.5548(3) 0.1850(3) 0.40419(19) 0.0387(7) Uani 1 1 d .
O4 O 0.3587(3) 0.2057(3) 0.26841(16) 0.0343(7) Uani 1 1 d .
N1 N 0.2528(3) 1.0881(4) 0.45347(19) 0.0277(7) Uani 1 1 d .
N2 N 0.0469(3) 1.1931(4) 0.4666(2) 0.0291(8) 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'
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
O4 Cd1 O4 80.06(13) 1_565 2_665
O4 Cd1 O2 92.84(9) 1_565 .
O4 Cd1 O2 161.97(9) 2_665 .
O4 Cd1 O2 161.97(9) 1_565 2_655
O4 Cd1 O2 92.84(9) 2_665 2_655
O2 Cd1 O2 98.42(13) . 2_655
O4 Cd1 O1 89.53(9) 1_565 .
O4 Cd1 O1 141.78(9) 2_665 .
O2 Cd1 O1 53.73(8) . .
O2 Cd1 O1 85.88(9) 2_655 .
O4 Cd1 O1 141.78(9) 1_565 2_655
O4 Cd1 O1 89.53(9) 2_665 2_655
O2 Cd1 O1 85.88(9) . 2_655
O2 Cd1 O1 53.73(8) 2_655 2_655
O1 Cd1 O1 118.98(13) . 2_655
O4 Cd1 C1 90.73(9) 1_565 .
O4 Cd1 C1 166.55(9) 2_665 .
O2 Cd1 C1 26.61(9) . .
O2 Cd1 C1 93.06(9) 2_655 .
O1 Cd1 C1 27.14(9) . .
O1 Cd1 C1 103.69(10) 2_655 .
O4 Cd1 C1 166.55(9) 1_565 2_655
O4 Cd1 C1 90.73(9) 2_665 2_655
O2 Cd1 C1 93.06(9) . 2_655
O2 Cd1 C1 26.61(9) 2_655 2_655
O1 Cd1 C1 103.69(9) . 2_655
O1 Cd1 C1 27.14(9) 2_655 2_655
C1 Cd1 C1 99.91(14) . 2_655
O4 Cd1 O3 50.63(8) 1_565 1_565
O4 Cd1 O3 76.82(8) 2_665 1_565
O2 Cd1 O3 111.45(8) . 1_565
O2 Cd1 O3 111.73(8) 2_655 1_565
O1 Cd1 O3 68.40(9) . 1_565
O1 Cd1 O3 160.04(10) 2_655 1_565
C1 Cd1 O3 89.77(9) . 1_565
C1 Cd1 O3 136.77(9) 2_655 1_565
O4 Cd1 O3 76.82(8) 1_565 2_665
O4 Cd1 O3 50.63(8) 2_665 2_665
O2 Cd1 O3 111.73(8) . 2_665
O2 Cd1 O3 111.45(8) 2_655 2_665
O1 Cd1 O3 160.04(10) . 2_665
O1 Cd1 O3 68.40(9) 2_655 2_665
C1 Cd1 O3 136.77(9) . 2_665
C1 Cd1 O3 89.77(9) 2_655 2_665
O3 Cd1 O3 111.45(11) 1_565 2_665
O4 Cd1 C5 25.22(9) 1_565 1_565
O4 Cd1 C5 73.72(9) 2_665 1_565
O2 Cd1 C5 106.39(10) . 1_565
O2 Cd1 C5 136.79(10) 2_655 1_565
O1 Cd1 C5 81.30(9) . 1_565
O1 Cd1 C5 159.56(10) 2_655 1_565
C1 Cd1 C5 93.79(10) . 1_565
C1 Cd1 C5 158.38(11) 2_655 1_565
O3 Cd1 C5 25.86(9) 1_565 1_565
O3 Cd1 C5 91.62(9) 2_665 1_565
O4 Cd1 C5 73.72(9) 1_565 2_665
O4 Cd1 C5 25.22(9) 2_665 2_665
O2 Cd1 C5 136.79(10) . 2_665
O2 Cd1 C5 106.39(10) 2_655 2_665
O1 Cd1 C5 159.56(10) . 2_665
O1 Cd1 C5 81.30(9) 2_655 2_665
C1 Cd1 C5 158.38(11) . 2_665
C1 Cd1 C5 93.79(10) 2_655 2_665
O3 Cd1 C5 91.62(9) 1_565 2_665
O3 Cd1 C5 25.86(9) 2_665 2_665
C5 Cd1 C5 78.60(14) 1_565 2_665
N1 Cd2 N1 180.000(1) . 3_676
N1 Cd2 O1 85.73(10) . 3_676
N1 Cd2 O1 94.27(10) 3_676 3_676
N1 Cd2 O1 94.27(10) . .
N1 Cd2 O1 85.73(10) 3_676 .
O1 Cd2 O1 180.0 3_676 .
N1 Cd2 O3 88.03(10) . 3_666
N1 Cd2 O3 91.97(10) 3_676 3_666
O1 Cd2 O3 77.72(10) 3_676 3_666
O1 Cd2 O3 102.28(10) . 3_666
N1 Cd2 O3 91.97(10) . 1_565
N1 Cd2 O3 88.03(10) 3_676 1_565
O1 Cd2 O3 102.28(10) 3_676 1_565
O1 Cd2 O3 77.72(10) . 1_565
O3 Cd2 O3 180.000(1) 3_666 1_565
O2 C1 O1 121.1(3) . .
O2 C1 C2 119.7(3) . .
O1 C1 C2 119.2(3) . .
O2 C1 Cd1 59.05(18) . .
O1 C1 Cd1 62.08(18) . .
C2 C1 Cd1 177.6(3) . .
C1 C2 C3 112.0(3) . .
C1 C2 H2A 109.2 . .
C3 C2 H2A 109.2 . .
C1 C2 H2B 109.2 . .
C3 C2 H2B 109.2 . .
H2A C2 H2B 107.9 . .
C4 C3 C2 112.4(3) . .
C4 C3 H3A 109.1 . .
C2 C3 H3A 109.1 . .
C4 C3 H3B 109.1 . .
C2 C3 H3B 109.1 . .
H3A C3 H3B 107.8 . .
C5 C4 C3 116.0(3) . .
C5 C4 H4A 108.3 . .
C3 C4 H4A 108.3 . .
C5 C4 H4B 108.3 . .
C3 C4 H4B 108.3 . .
H4A C4 H4B 107.4 . .
O4 C5 O3 123.3(4) . .
O4 C5 C4 118.8(3) . .
O3 C5 C4 117.8(3) . .
O4 C5 Cd1 50.72(18) . 1_545
O3 C5 Cd1 74.3(2) . 1_545
C4 C5 Cd1 161.5(3) . 1_545
C7 C6 N1 109.9(3) . .
C7 C6 H6A 125.1 . .
N1 C6 H6A 125.1 . .
C6 C7 N2 106.2(3) . .
C6 C7 H7A 126.9 . .
N2 C7 H7A 126.9 . .
N1 C8 N2 112.0(3) . .
N1 C8 H8A 124.0 . .
N2 C8 H8A 124.0 . .
N2 C9 C10 112.6(3) . .
N2 C9 H9A 109.1 . .
C10 C9 H9A 109.1 . .
N2 C9 H9B 109.1 . .
C10 C9 H9B 109.1 . .
H9A C9 H9B 107.8 . .
C10 C10 C9 114.3(4) 3_586 .
C10 C10 H10A 108.7 3_586 .
C9 C10 H10A 108.7 . .
C10 C10 H10B 108.7 3_586 .
C9 C10 H10B 108.7 . .
H10A C10 H10B 107.6 . .
C1 O1 Cd2 135.2(2) . .
C1 O1 Cd1 90.79(19) . .
Cd2 O1 Cd1 112.70(11) . .
C1 O2 Cd1 94.3(2) . .
C5 O3 Cd2 118.5(2) . 1_545
C5 O3 Cd1 79.8(2) . 1_545
Cd2 O3 Cd1 101.17(10) 1_545 1_545
C5 O4 Cd1 104.1(2) . 1_545
C8 N1 C6 105.1(3) . .
C8 N1 Cd2 123.1(2) . .
C6 N1 Cd2 131.8(2) . .
C8 N2 C7 106.8(3) . .
C8 N2 C9 126.3(3) . .
C7 N2 C9 126.9(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O4 2.279(2) 1_565
Cd1 O4 2.279(2) 2_665
Cd1 O2 2.386(3) .
Cd1 O2 2.386(3) 2_655
Cd1 O1 2.451(2) .
Cd1 O1 2.451(2) 2_655
Cd1 C1 2.774(3) .
Cd1 C1 2.774(3) 2_655
Cd1 O3 2.794(3) 1_565
Cd1 O3 2.794(3) 2_665
Cd1 C5 2.856(4) 1_565
Cd1 C5 2.856(4) 2_665
Cd2 N1 2.251(3) .
Cd2 N1 2.251(3) 3_676
Cd2 O1 2.351(2) 3_676
Cd2 O1 2.351(2) .
Cd2 O3 2.369(3) 3_666
Cd2 O3 2.369(3) 1_565
C1 O2 1.246(4) .
C1 O1 1.265(4) .
C1 C2 1.505(5) .
C2 C3 1.526(4) .
C2 H2A 0.9700 .
C2 H2B 0.9700 .
C3 C4 1.508(5) .
C3 H3A 0.9700 .
C3 H3B 0.9700 .
C4 C5 1.504(5) .
C4 H4A 0.9700 .
C4 H4B 0.9700 .
C5 O4 1.255(4) .
C5 O3 1.266(5) .
C5 Cd1 2.856(4) 1_545
C6 C7 1.354(5) .
C6 N1 1.366(4) .
C6 H6A 0.9300 .
C7 N2 1.374(4) .
C7 H7A 0.9300 .
C8 N1 1.325(4) .
C8 N2 1.331(4) .
C8 H8A 0.9300 .
C9 N2 1.457(4) .
C9 C10 1.528(5) .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C10 C10 1.498(8) 3_586
C10 H10A 0.9700 .
C10 H10B 0.9700 .
O3 Cd2 2.369(3) 1_545
O3 Cd1 2.794(3) 1_545
O4 Cd1 2.279(2) 1_545
