#------------------------------------------------------------------------------
#$Date: 2016-04-05 20:04:25 +0300 (Tue, 05 Apr 2016) $
#$Revision: 181705 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/82/7038227.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_7038227
loop_
_publ_author_name
'Xing, Kai'
'Fan, Ruiqing'
'Gao, Song'
'Wang, Xinming'
'Du, Xi'
'Wang, Ping'
'Fang, Ru'
'Yang, Yulin'
_publ_section_title
;
 Controllable synthesis of Zn/Cd(ii) coordination polymers: dual-emissive
 luminescent properties, and tailoring emission tendency under varying
 excitation energies.
;
_journal_issue                   11
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4863
_journal_page_last               4878
_journal_paper_doi               10.1039/c5dt04759e
_journal_volume                  45
_journal_year                    2016
_chemical_formula_sum            'C15 H16 Cd O11'
_chemical_formula_weight         484.68
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-07-13 deposited with the CCDC.
2016-02-01 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   12.703
_cell_length_b                   9.444
_cell_length_c                   29.401
_cell_measurement_reflns_used    3554
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.53
_cell_measurement_theta_min      2.12
_cell_volume                     3527.154
_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      296(2)
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker Smart APEX 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  0.0562
_diffrn_reflns_av_sigmaI/netI    0.0441
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            20824
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.53
_diffrn_reflns_theta_min         2.12
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.297
_exptl_absorpt_correction_T_max  0.7805
_exptl_absorpt_correction_T_min  0.6831
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colerless
_exptl_crystal_density_diffrn    1.825
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1936
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.477
_refine_diff_density_min         -0.901
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.882
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         4006
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.882
_refine_ls_R_factor_all          0.0614
_refine_ls_R_factor_gt           0.0371
_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)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1090
_refine_ls_wR_factor_ref         0.1318
_reflns_number_gt                2879
_reflns_number_total             4006
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5dt04759e2.cif
_cod_data_source_block           xk
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' 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 7038227--7038231.cif.
;
_cod_original_cell_volume        3527.0
_cod_original_sg_symbol_H-M      Pbca
_cod_database_code               7038227
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, 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 0.09193(2) 0.03113(3) 0.284358(9) 0.02294(13) Uani 1 1 d .
O1 O -0.1828(3) 0.4412(4) -0.12376(11) 0.0539(10) Uani 1 1 d .
O2 O -0.0452(3) 0.4813(4) -0.07898(12) 0.0449(9) Uani 1 1 d .
H2 H -0.0215 0.5179 -0.1021 0.067 Uiso 1 1 calc R
O3 O -0.1395(2) 0.2887(3) 0.07311(9) 0.0333(7) Uani 1 1 d .
O4 O 0.1299(2) -0.2327(3) 0.30471(9) 0.0293(6) Uani 1 1 d .
O5 O 0.0365(2) -0.0901(3) 0.34730(9) 0.0313(7) Uani 1 1 d .
O6 O 0.0868(2) 0.1451(4) 0.21203(9) 0.0337(8) Uani 1 1 d .
O7 O 0.0224(3) -0.0706(3) 0.21650(9) 0.0321(7) Uani 1 1 d .
O8 O 0.1398(3) 0.2383(3) 0.31909(11) 0.0432(8) Uani 1 1 d .
H8B H 0.1939 0.2721 0.3060 0.065 Uiso 1 1 d R
H8C H 0.0893 0.2971 0.3171 0.065 Uiso 1 1 d R
O9 O 0.2683(3) 0.0017(4) 0.27412(13) 0.0466(9) Uani 1 1 d D
H9A H 0.2978 -0.0036 0.3000 0.070 Uiso 1 1 d RD
H9C H 0.2929 0.0721 0.2596 0.070 Uiso 1 1 d R
O10 O -0.0767(2) 0.1353(3) 0.29195(11) 0.0360(7) Uani 1 1 d .
H10A H -0.0898 0.1489 0.3200 0.043 Uiso 1 1 d R
H10B H -0.0779 0.2137 0.2778 0.054 Uiso 1 1 d R
O1W O 0.2312(3) 0.3520(4) 0.19409(13) 0.0566(10) Uani 1 1 d .
H1WB H 0.2861 0.3184 0.1816 0.085 Uiso 1 1 d R
H1WC H 0.2300 0.4413 0.1906 0.085 Uiso 1 1 d R
C1 C -0.1888(3) 0.2899(4) 0.03030(13) 0.0277(9) Uani 1 1 d .
C2 C -0.1405(3) 0.3574(4) -0.00497(14) 0.0271(9) Uani 1 1 d .
H2A H -0.0746 0.3982 -0.0010 0.033 Uiso 1 1 calc R
C3 C -0.1903(3) 0.3649(4) -0.04695(14) 0.0289(9) Uani 1 1 d .
C4 C -0.1407(4) 0.4332(5) -0.08714(15) 0.0351(10) Uani 1 1 d .
C5 C -0.2892(4) 0.3035(5) -0.05232(14) 0.0329(10) Uani 1 1 d .
H5A H -0.3230 0.3073 -0.0803 0.040 Uiso 1 1 calc R
C6 C -0.3365(4) 0.2375(5) -0.01626(17) 0.0409(11) Uani 1 1 d .
H6A H -0.4031 0.1981 -0.0198 0.049 Uiso 1 1 calc R
C7 C -0.2863(4) 0.2288(5) 0.02535(15) 0.0369(10) Uani 1 1 d .
H7A H -0.3180 0.1822 0.0496 0.044 Uiso 1 1 calc R
C8 C -0.0841(3) 0.1684(4) 0.08538(13) 0.0236(8) Uani 1 1 d .
C9 C -0.0480(3) 0.1673(4) 0.13016(12) 0.0214(8) Uani 1 1 d .
C10 C 0.0743(3) -0.2114(4) 0.33843(12) 0.0207(8) Uani 1 1 d .
C11 C 0.0067(3) 0.0484(4) 0.14583(14) 0.0239(8) Uani 1 1 d .
C12 C 0.0418(3) 0.0408(4) 0.19463(14) 0.0235(8) Uani 1 1 d .
C13 C 0.0257(4) -0.0650(4) 0.11722(14) 0.0338(10) Uani 1 1 d .
H13A H 0.0611 -0.1445 0.1279 0.041 Uiso 1 1 calc R
C14 C -0.0085(4) -0.0595(5) 0.07241(15) 0.0372(11) Uani 1 1 d .
H14A H 0.0073 -0.1337 0.0528 0.045 Uiso 1 1 calc R
C15 C -0.0661(4) 0.0556(4) 0.05652(14) 0.0302(9) Uani 1 1 d .
H15A H -0.0920 0.0566 0.0269 0.036 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'
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_3
O9 Cd1 O5 110.41(12) .
O9 Cd1 O8 84.38(13) .
O5 Cd1 O8 98.56(11) .
O9 Cd1 O10 162.41(12) .
O5 Cd1 O10 81.54(11) .
O8 Cd1 O10 80.99(12) .
O9 Cd1 O7 101.81(13) .
O5 Cd1 O7 111.17(11) .
O8 Cd1 O7 144.70(11) .
O10 Cd1 O7 84.89(12) .
O9 Cd1 O6 87.97(12) .
O5 Cd1 O6 159.89(11) .
O8 Cd1 O6 91.10(12) .
O10 Cd1 O6 82.62(11) .
O7 Cd1 O6 54.94(11) .
O9 Cd1 O4 74.44(11) .
O5 Cd1 O4 52.62(9) .
O8 Cd1 O4 131.71(11) .
O10 Cd1 O4 122.85(10) .
O7 Cd1 O4 82.84(10) .
O6 Cd1 O4 129.89(10) .
O9 Cd1 C12 96.12(13) .
O5 Cd1 C12 136.94(11) .
O8 Cd1 C12 117.82(12) .
O10 Cd1 C12 82.25(11) .
O7 Cd1 C12 27.59(10) .
O6 Cd1 C12 27.36(11) .
O4 Cd1 C12 107.37(10) .
C4 O2 H2 109.5 .
C8 O3 C1 117.8(3) .
C10 O4 Cd1 85.6(2) .
C10 O5 Cd1 99.7(2) .
C12 O6 Cd1 91.3(2) .
C12 O7 Cd1 91.0(2) .
Cd1 O8 H8B 109.4 .
Cd1 O8 H8C 109.1 .
H8B O8 H8C 109.5 .
Cd1 O9 H9A 108.8 .
Cd1 O9 H9C 109.4 .
H9A O9 H9C 109.5 .
Cd1 O10 H10A 109.3 .
Cd1 O10 H10B 109.4 .
H10A O10 H10B 109.8 .
H1WB O1W H1WC 109.5 .
C2 C1 C7 121.4(4) .
C2 C1 O3 119.0(4) .
C7 C1 O3 119.5(4) .
C1 C2 C3 119.7(4) .
C1 C2 H2A 120.1 .
C3 C2 H2A 120.1 .
C2 C3 C5 119.4(4) .
C2 C3 C4 122.4(4) .
C5 C3 C4 118.2(4) .
O1 C4 O2 123.4(4) .
O1 C4 C3 123.3(4) .
O2 C4 C3 113.3(4) .
C6 C5 C3 119.8(4) .
C6 C5 H5A 120.1 .
C3 C5 H5A 120.1 .
C5 C6 C7 120.7(4) .
C5 C6 H6A 119.6 .
C7 C6 H6A 119.6 .
C1 C7 C6 119.0(4) .
C1 C7 H7A 120.5 .
C6 C7 H7A 120.5 .
C15 C8 O3 123.9(3) .
C15 C8 C9 121.3(4) .
O3 C8 C9 114.8(3) .
C8 C9 C11 118.7(4) .
C8 C9 C10 120.0(3) 3
C11 C9 C10 121.2(3) 3
O4 C10 O5 121.9(4) .
O4 C10 C9 119.7(3) 3_545
O5 C10 C9 118.4(3) 3_545
C13 C11 C9 120.5(4) .
C13 C11 C12 119.4(3) .
C9 C11 C12 120.0(3) .
O6 C12 O7 122.7(4) .
O6 C12 C11 119.3(3) .
O7 C12 C11 118.0(4) .
O6 C12 Cd1 61.4(2) .
O7 C12 Cd1 61.4(2) .
C11 C12 Cd1 176.2(3) .
C11 C13 C14 119.6(4) .
C11 C13 H13A 120.2 .
C14 C13 H13A 120.2 .
C13 C14 C15 120.8(4) .
C13 C14 H14A 119.6 .
C15 C14 H14A 119.6 .
C8 C15 C14 118.9(4) .
C8 C15 H15A 120.5 .
C14 C15 H15A 120.5 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O9 2.278(3) .
Cd1 O5 2.287(3) .
Cd1 O8 2.289(3) .
Cd1 O10 2.368(3) .
Cd1 O7 2.384(3) .
Cd1 O6 2.384(3) .
Cd1 O4 2.607(3) .
Cd1 C12 2.716(4) .
O1 C4 1.204(5) .
O2 C4 1.317(6) .
O2 H2 0.8200 .
O3 C8 1.384(5) .
O3 C1 1.406(5) .
O4 C10 1.233(5) .
O5 C10 1.270(5) .
O6 C12 1.248(5) .
O7 C12 1.258(5) .
O8 H8B 0.8499 .
O8 H8C 0.8501 .
O9 H9A 0.8499 .
O9 H9C 0.8500 .
O10 H10A 0.8498 .
O10 H10B 0.8500 .
O1W H1WB 0.8498 .
O1W H1WC 0.8501 .
C1 C2 1.363(6) .
C1 C7 1.375(7) .
C2 C3 1.389(6) .
C2 H2A 0.9300 .
C3 C5 1.393(6) .
C3 C4 1.486(6) .
C5 C6 1.368(6) .
C5 H5A 0.9300 .
C6 C7 1.382(6) .
C6 H6A 0.9300 .
C7 H7A 0.9300 .
C8 C15 1.381(5) .
C8 C9 1.394(5) .
C9 C11 1.399(5) .
C9 C10 1.508(5) 3
C10 C9 1.508(5) 3_545
C11 C13 1.383(5) .
C11 C12 1.504(5) .
C13 C14 1.388(6) .
C13 H13A 0.9300 .
C14 C15 1.391(6) .
C14 H14A 0.9300 .
C15 H15A 0.9300 .
