#------------------------------------------------------------------------------
#$Date: 2016-03-25 23:29:08 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180041 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/35/7033591.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_7033591
loop_
_publ_author_name
'Zhang, Liyan'
'Rong, Lulu'
'Hu, Guoli'
'Jin, Suo'
'Jia, Wei-Guo'
'Liu, Ji'
'Yuan, Guozan'
_publ_section_title
;
 Six Zn(ii) and Cd(ii) coordination polymers assembled from a similar
 binuclear building unit: tunable structures and luminescence properties.
;
_journal_issue                   15
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6731
_journal_page_last               6739
_journal_paper_doi               10.1039/c4dt03660c
_journal_volume                  44
_journal_year                    2015
_chemical_formula_sum            'C18 H14 Cd N2 O3'
_chemical_formula_weight         418.71
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2014-09-16 deposited with the CCDC.
2015-01-08 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 96.206(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.0700(9)
_cell_length_b                   9.9439(11)
_cell_length_c                   20.676(2)
_cell_measurement_reflns_used    3871
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.74
_cell_measurement_theta_min      1.98
_cell_volume                     1649.5(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_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      173(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0439
_diffrn_reflns_av_sigmaI/netI    0.0268
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            26848
_diffrn_reflns_theta_full        27.74
_diffrn_reflns_theta_max         27.74
_diffrn_reflns_theta_min         1.98
_exptl_absorpt_coefficient_mu    1.342
_exptl_absorpt_correction_T_max  0.7846
_exptl_absorpt_correction_T_min  0.7752
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.686
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             832
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.617
_refine_diff_density_min         -0.461
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         3871
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.0359
_refine_ls_R_factor_gt           0.0259
_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)+(0.0281P)²+0.7085P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0607
_refine_ls_wR_factor_ref         0.0648
_reflns_number_gt                3210
_reflns_number_total             3871
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt03660c2.cif
_cod_data_source_block           f:\single~1\r7066f\ygz
_cod_depositor_comments
'Adding full bibliography for 7033588--7033593.cif.'
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               7033591
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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 0.50397(2) 0.900275(18) 0.073284(7) 0.03105(7) Uani 1 1 d .
O1 O 0.4425(3) 0.89144(18) -0.03414(8) 0.0418(5) Uani 1 1 d .
N1 N 0.3718(2) 0.6900(2) 0.04828(9) 0.0302(4) Uani 1 1 d .
C1 C 0.3817(3) 0.7789(3) -0.05978(11) 0.0323(5) Uani 1 1 d .
O2 O 0.6607(3) 0.8606(2) 0.17669(11) 0.0552(6) Uani 1 1 d .
N2 N 0.1978(3) 0.5057(2) 0.37366(10) 0.0363(5) Uani 1 1 d .
C2 C 0.3518(4) 0.7581(3) -0.12649(12) 0.0407(6) Uani 1 1 d .
H2B H 0.3784 0.8272 -0.1553 0.049 Uiso 1 1 calc R
O3 O 0.7821(3) 0.8390(2) 0.08800(11) 0.0572(6) Uani 1 1 d .
C3 C 0.2833(4) 0.6377(3) -0.15211(13) 0.0472(7) Uani 1 1 d .
H3A H 0.2649 0.6268 -0.1980 0.057 Uiso 1 1 calc R
C4 C 0.2423(4) 0.5357(3) -0.11277(14) 0.0489(7) Uani 1 1 d .
H4A H 0.1950 0.4551 -0.1312 0.059 Uiso 1 1 calc R
C5 C 0.2704(4) 0.5504(3) -0.04473(13) 0.0394(6) Uani 1 1 d .
C6 C 0.3411(3) 0.6709(2) -0.01771(11) 0.0307(5) Uani 1 1 d .
C7 C 0.2346(4) 0.4486(3) -0.00065(15) 0.0523(8) Uani 1 1 d .
H7A H 0.1892 0.3653 -0.0165 0.063 Uiso 1 1 calc R
C8 C 0.2649(4) 0.4697(3) 0.06425(14) 0.0504(8) Uani 1 1 d .
H8A H 0.2404 0.4011 0.0937 0.060 Uiso 1 1 calc R
C9 C 0.3328(3) 0.5928(3) 0.08845(12) 0.0357(6) Uani 1 1 d .
C10 C 0.3620(4) 0.6188(3) 0.15858(12) 0.0372(6) Uani 1 1 d .
H10A H 0.4433 0.6838 0.1737 0.045 Uiso 1 1 calc R
C11 C 0.2796(4) 0.5554(3) 0.20208(12) 0.0390(6) Uani 1 1 d .
H11A H 0.1988 0.4915 0.1851 0.047 Uiso 1 1 calc R
C12 C 0.2985(3) 0.5722(3) 0.27269(12) 0.0352(6) Uani 1 1 d .
C13 C 0.4225(4) 0.6491(3) 0.30794(14) 0.0455(7) Uani 1 1 d .
H13A H 0.5004 0.6983 0.2859 0.055 Uiso 1 1 calc R
C14 C 0.4307(4) 0.6529(3) 0.37476(15) 0.0515(8) Uani 1 1 d .
H14A H 0.5139 0.7052 0.3992 0.062 Uiso 1 1 calc R
C15 C 0.3169(4) 0.5801(3) 0.40615(14) 0.0458(7) Uani 1 1 d .
H15A H 0.3239 0.5833 0.4523 0.055 Uiso 1 1 calc R
C16 C 0.1898(3) 0.5031(3) 0.30856(11) 0.0348(5) Uani 1 1 d .
H16A H 0.1044 0.4508 0.2855 0.042 Uiso 1 1 calc R
C17 C 0.7856(4) 0.8339(3) 0.14827(15) 0.0441(7) Uani 1 1 d .
C18 C 0.9438(4) 0.7893(4) 0.18824(19) 0.0672(10) Uani 1 1 d .
H18A H 1.0047 0.8683 0.2064 0.101 Uiso 1 1 calc R
H18B H 1.0136 0.7396 0.1605 0.101 Uiso 1 1 calc R
H18C H 0.9158 0.7310 0.2237 0.101 Uiso 1 1 calc R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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
O1 Cd1 O1 73.26(7) . 3_675
O1 Cd1 N2 113.54(8) . 2
O1 Cd1 N2 85.80(8) 3_675 2
O1 Cd1 O3 103.26(8) . .
O1 Cd1 O3 93.88(8) 3_675 .
N2 Cd1 O3 141.29(8) 2 .
O1 Cd1 N1 72.66(6) . .
O1 Cd1 N1 144.93(6) 3_675 .
N2 Cd1 N1 100.35(7) 2 .
O3 Cd1 N1 101.70(8) . .
O1 Cd1 O2 157.45(8) . .
O1 Cd1 O2 111.35(8) 3_675 .
N2 Cd1 O2 88.98(8) 2 .
O3 Cd1 O2 55.13(8) . .
N1 Cd1 O2 103.31(8) . .
O1 Cd1 C17 130.45(9) . .
O1 Cd1 C17 104.28(8) 3_675 .
N2 Cd1 C17 115.61(9) 2 .
O3 Cd1 C17 27.49(8) . .
N1 Cd1 C17 103.90(8) . .
O2 Cd1 C17 27.65(8) . .
C1 O1 Cd1 118.09(14) . .
C1 O1 Cd1 135.10(15) . 3_675
Cd1 O1 Cd1 106.74(7) . 3_675
C9 N1 C6 119.3(2) . .
C9 N1 Cd1 129.21(16) . .
C6 N1 Cd1 111.47(15) . .
O1 C1 C2 123.1(2) . .
O1 C1 C6 119.4(2) . .
C2 C1 C6 117.5(2) . .
C17 O2 Cd1 89.44(18) . .
C15 N2 C16 118.0(2) . .
C15 N2 Cd1 121.23(17) . 2_545
C16 N2 Cd1 120.51(17) . 2_545
C1 C2 C3 121.5(2) . .
C17 O3 Cd1 93.40(18) . .
C4 C3 C2 121.5(3) . .
C3 C4 C5 119.7(3) . .
C4 C5 C7 123.2(3) . .
C4 C5 C6 119.8(3) . .
C7 C5 C6 117.0(2) . .
N1 C6 C5 122.1(2) . .
N1 C6 C1 117.9(2) . .
C5 C6 C1 120.0(2) . .
C8 C7 C5 120.0(3) . .
C7 C8 C9 120.5(3) . .
N1 C9 C8 121.1(2) . .
N1 C9 C10 117.7(2) . .
C8 C9 C10 121.2(2) . .
C11 C10 C9 123.0(3) . .
C10 C11 C12 127.9(3) . .
C16 C12 C13 116.7(2) . .
C16 C12 C11 118.2(2) . .
C13 C12 C11 125.1(2) . .
C14 C13 C12 119.4(3) . .
C13 C14 C15 119.6(3) . .
N2 C15 C14 122.1(3) . .
N2 C16 C12 124.1(2) . .
O3 C17 O2 122.0(3) . .
O3 C17 C18 119.1(3) . .
O2 C17 C18 118.9(3) . .
O3 C17 Cd1 59.11(15) . .
O2 C17 Cd1 62.91(16) . .
C18 C17 Cd1 176.8(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O1 2.2246(17) .
Cd1 O1 2.2819(17) 3_675
Cd1 N2 2.311(2) 2
Cd1 O3 2.314(2) .
Cd1 N1 2.379(2) .
Cd1 O2 2.396(2) .
Cd1 C17 2.691(3) .
O1 C1 1.311(3) .
O1 Cd1 2.2819(17) 3_675
N1 C9 1.334(3) .
N1 C6 1.374(3) .
C1 C2 1.390(3) .
C1 C6 1.442(3) .
O2 C17 1.249(4) .
N2 C15 1.336(4) .
N2 C16 1.341(3) .
N2 Cd1 2.311(2) 2_545
C2 C3 1.399(4) .
O3 C17 1.244(4) .
C3 C4 1.363(4) .
C4 C5 1.408(4) .
C5 C7 1.413(4) .
C5 C6 1.416(4) .
C7 C8 1.354(4) .
C8 C9 1.410(4) .
C9 C10 1.467(4) .
C10 C11 1.333(3) .
C11 C12 1.461(4) .
C12 C16 1.390(3) .
C12 C13 1.400(4) .
C13 C14 1.377(4) .
C14 C15 1.384(4) .
C17 C18 1.511(4) .
