#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/64/7036469.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_7036469
loop_
_publ_author_name
'Yuan, Guozan'
'Hu, Guoli'
'Shan, Weilong'
'Jin, Suo'
'Gu, Qingyun'
'Chen, Jing'
_publ_section_title
;
 Structural and luminescence modulation in 8-hydroxyquinolinate-based
 coordination polymers by varying the dicarboxylic acid.
;
_journal_issue                   40
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              17774
_journal_page_last               17783
_journal_paper_doi               10.1039/c5dt02692j
_journal_volume                  44
_journal_year                    2015
_chemical_formula_sum            'C20 H13 Cd N2 O3'
_chemical_formula_weight         441.72
_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
;
2015-09-01 deposited with the CCDC.
2015-09-02 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 113.3370(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   19.290(2)
_cell_length_b                   12.8306(15)
_cell_length_c                   15.7556(18)
_cell_measurement_reflns_used    2607
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.23
_cell_measurement_theta_min      2.30
_cell_volume                     3580.5(7)
_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  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'CCD area detector'
_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  0.0313
_diffrn_reflns_av_sigmaI/netI    0.0406
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            10856
_diffrn_reflns_theta_full        27.43
_diffrn_reflns_theta_max         27.43
_diffrn_reflns_theta_min         2.30
_exptl_absorpt_coefficient_mu    1.241
_exptl_absorpt_correction_T_max  0.8167
_exptl_absorpt_correction_T_min  0.7894
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.639
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1752
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.633
_refine_diff_density_min         -0.454
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         4022
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0563
_refine_ls_R_factor_gt           0.0362
_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)+(0.0449P)²+0.1804P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0846
_refine_ls_wR_factor_ref         0.0946
_reflns_number_gt                2915
_reflns_number_total             4022
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5dt02692j2.cif
_cod_data_source_block           5
_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 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 7036465--7036470.cif.
;
_cod_original_sg_symbol_H-M      'C2/c  '
_cod_database_code               7036469
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 0.079801(14) 0.08234(2) 0.053222(18) 0.04136(11) Uani 1 1 d .
O1 O -0.03796(13) 0.0495(2) 0.04825(18) 0.0469(6) Uani 1 1 d .
N1 N -0.17900(16) -0.0313(2) -0.0125(2) 0.0436(7) Uani 1 1 d .
C1 C -0.0879(2) 0.0971(3) 0.0715(3) 0.0440(9) Uani 1 1 d .
O2 O 0.03508(19) 0.2309(2) -0.0448(2) 0.0790(9) Uani 1 1 d .
N2 N -0.36736(17) -0.4847(3) -0.3113(2) 0.0499(8) Uani 1 1 d .
C2 C -0.0715(2) 0.1848(3) 0.1278(3) 0.0575(11) Uani 1 1 d .
H2B H -0.0233 0.2135 0.1490 0.069 Uiso 1 1 calc R
O3 O 0.08967(16) 0.2548(2) 0.1029(2) 0.0679(8) Uani 1 1 d .
C3 C -0.1262(3) 0.2307(4) 0.1529(4) 0.0770(14) Uani 1 1 d .
H3A H -0.1134 0.2890 0.1911 0.092 Uiso 1 1 calc R
C4 C -0.1973(3) 0.1928(4) 0.1235(4) 0.0784(15) Uani 1 1 d .
H4A H -0.2328 0.2257 0.1406 0.094 Uiso 1 1 calc R
C5 C -0.2174(2) 0.1044(3) 0.0674(3) 0.0589(11) Uani 1 1 d .
C6 C -0.1626(2) 0.0560(3) 0.0410(3) 0.0440(9) Uani 1 1 d .
C7 C -0.2899(3) 0.0581(4) 0.0340(4) 0.0773(15) Uani 1 1 d .
H7A H -0.3276 0.0876 0.0490 0.093 Uiso 1 1 calc R
C8 C -0.3050(2) -0.0272(4) -0.0188(3) 0.0698(13) Uani 1 1 d .
H8A H -0.3530 -0.0567 -0.0403 0.084 Uiso 1 1 calc R
C9 C -0.2474(2) -0.0730(3) -0.0420(3) 0.0517(10) Uani 1 1 d .
C10 C -0.2603(2) -0.1653(3) -0.1004(3) 0.0567(11) Uani 1 1 d .
H10A H -0.2226 -0.1825 -0.1208 0.068 Uiso 1 1 calc R
C11 C -0.3198(2) -0.2267(3) -0.1272(3) 0.0590(11) Uani 1 1 d .
H11A H -0.3572 -0.2106 -0.1060 0.071 Uiso 1 1 calc R
C12 C -0.3324(2) -0.3177(3) -0.1870(3) 0.0527(10) Uani 1 1 d .
C13 C -0.2821(2) -0.3529(4) -0.2235(3) 0.0644(12) Uani 1 1 d .
H13A H -0.2352 -0.3211 -0.2067 0.077 Uiso 1 1 calc R
C14 C -0.3015(2) -0.4346(4) -0.2846(3) 0.0648(12) Uani 1 1 d .
H14A H -0.2670 -0.4563 -0.3087 0.078 Uiso 1 1 calc R
C15 C -0.4131(2) -0.4554(4) -0.2723(3) 0.0616(12) Uani 1 1 d .
H15A H -0.4581 -0.4918 -0.2873 0.074 Uiso 1 1 calc R
C16 C -0.3985(2) -0.3738(4) -0.2106(3) 0.0600(11) Uani 1 1 d .
H16A H -0.4330 -0.3567 -0.1850 0.072 Uiso 1 1 calc R
C17 C -0.0188(3) 0.4337(3) -0.0760(4) 0.0693(13) Uani 1 1 d .
H17 H -0.0314 0.3900 -0.1271 0.083 Uiso 1 1 calc R
C18 C 0.0252(3) 0.3967(3) 0.0116(3) 0.0604(12) Uani 1 1 d .
C19 C 0.0443(3) 0.4624(4) 0.0874(4) 0.0694(13) Uani 1 1 d .
H19 H 0.0742 0.4377 0.1461 0.083 Uiso 1 1 calc R
C20 C 0.0523(2) 0.2889(2) 0.0255(3) 0.0381(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'
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 76.37(10) 5 .
O1 Cd1 O3 155.90(11) 5 .
O1 Cd1 O3 97.74(9) . .
O1 Cd1 N2 98.65(11) 5 8_546
O1 Cd1 N2 90.02(10) . 8_546
O3 Cd1 N2 104.76(12) . 8_546
O1 Cd1 N1 72.32(10) 5 5
O1 Cd1 N1 148.25(10) . 5
O3 Cd1 N1 113.02(10) . 5
N2 Cd1 N1 89.56(10) 8_546 5
O1 Cd1 O2 101.80(12) 5 .
O1 Cd1 O2 91.46(10) . .
O3 Cd1 O2 54.55(12) . .
N2 Cd1 O2 159.26(13) 8_546 .
N1 Cd1 O2 99.84(11) 5 .
O1 Cd1 C20 129.10(11) 5 .
O1 Cd1 C20 92.66(10) . .
O3 Cd1 C20 26.89(11) . .
N2 Cd1 C20 131.37(12) 8_546 .
N1 Cd1 C20 111.06(10) 5 .
O2 Cd1 C20 27.89(11) . .
C1 O1 Cd1 117.0(2) . 5
C1 O1 Cd1 137.5(2) . .
Cd1 O1 Cd1 103.63(10) 5 .
C9 N1 C6 120.3(3) . .
C9 N1 Cd1 126.8(2) . 5
C6 N1 Cd1 112.7(2) . 5
O1 C1 C2 123.3(4) . .
O1 C1 C6 119.4(3) . .
C2 C1 C6 117.3(3) . .
C20 O2 Cd1 90.1(2) . .
C15 N2 C14 116.5(3) . .
C15 N2 Cd1 116.8(3) . 8_445
C14 N2 Cd1 124.3(3) . 8_445
C1 C2 C3 121.0(4) . .
C20 O3 Cd1 93.9(2) . .
C4 C3 C2 122.0(4) . .
C3 C4 C5 119.9(4) . .
C4 C5 C7 124.2(4) . .
C4 C5 C6 119.2(4) . .
C7 C5 C6 116.6(4) . .
N1 C6 C5 121.5(4) . .
N1 C6 C1 117.9(3) . .
C5 C6 C1 120.5(3) . .
C8 C7 C5 121.0(4) . .
C7 C8 C9 119.8(4) . .
N1 C9 C8 120.8(4) . .
N1 C9 C10 116.5(3) . .
C8 C9 C10 122.7(4) . .
C11 C10 C9 126.6(4) . .
C10 C11 C12 125.9(4) . .
C16 C12 C13 116.3(4) . .
C16 C12 C11 119.3(4) . .
C13 C12 C11 124.4(4) . .
C14 C13 C12 119.9(4) . .
N2 C14 C13 123.4(4) . .
N2 C15 C16 124.0(4) . .
C15 C16 C12 119.6(4) . .
C18 C17 C19 119.7(5) . 5_565
C17 C18 C19 119.9(4) . .
C17 C18 C20 120.9(4) . .
C19 C18 C20 119.2(4) . .
C18 C19 C17 120.4(5) . 5_565
O3 C20 O2 120.5(3) . .
O3 C20 C18 121.4(4) . .
O2 C20 C18 118.1(4) . .
O3 C20 Cd1 59.23(19) . .
O2 C20 Cd1 62.05(19) . .
C18 C20 Cd1 170.3(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O1 2.247(2) 5
Cd1 O1 2.281(2) .
Cd1 O3 2.329(3) .
Cd1 N2 2.332(3) 8_546
Cd1 N1 2.340(3) 5
Cd1 O2 2.389(3) .
Cd1 C20 2.705(3) .
O1 C1 1.309(4) .
O1 Cd1 2.247(2) 5
N1 C9 1.325(5) .
N1 C6 1.361(4) .
N1 Cd1 2.340(3) 5
C1 C2 1.390(5) .
C1 C6 1.427(5) .
O2 C20 1.265(5) .
N2 C15 1.314(5) .
N2 C14 1.334(5) .
N2 Cd1 2.332(3) 8_445
C2 C3 1.397(6) .
O3 C20 1.226(5) .
C3 C4 1.353(6) .
C4 C5 1.395(6) .
C5 C7 1.415(6) .
C5 C6 1.424(5) .
C7 C8 1.335(6) .
C8 C9 1.427(6) .
C9 C10 1.460(5) .
C10 C11 1.316(5) .
C11 C12 1.460(5) .
C12 C16 1.381(5) .
C12 C13 1.385(5) .
C13 C14 1.372(6) .
C15 C16 1.380(6) .
C17 C18 1.387(6) .
C17 C19 1.408(6) 5_565
C18 C19 1.387(6) .
C18 C20 1.463(5) .
C19 C17 1.408(6) 5_565
