#------------------------------------------------------------------------------
#$Date: 2016-03-24 03:01:27 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179609 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/73/4507356.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_4507356
loop_
_publ_author_name
'Sun, Di'
'Han, Lu-Lu'
'Yuan, Shuai'
'Deng, Yong-Kai'
'Xu, Meng-Zhen'
'Sun, Dao-Feng'
_publ_section_title
;
 Four New Cd(II) Coordination Polymers with Mixed Multidentate N-Donors
 and Biphenyl-Based Polycarboxylate Ligands: Syntheses, Structures, and
 Photoluminescent Properties
;
_journal_issue                   1
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              377
_journal_paper_doi               10.1021/cg301573c
_journal_volume                  13
_journal_year                    2013
_chemical_formula_sum            'C26 H20 Cd N5 O6'
_chemical_formula_weight         610.87
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                105.473(3)
_cell_angle_beta                 102.426(3)
_cell_angle_gamma                91.537(3)
_cell_formula_units_Z            2
_cell_length_a                   9.814(3)
_cell_length_b                   10.860(3)
_cell_length_c                   12.606(4)
_cell_measurement_temperature    298(2)
_cell_volume                     1259.4(7)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART (Bruker, 2001)'
_computing_data_reduction        'Bruker SAINT+ (Bruker, 2001)'
_computing_molecular_graphics    'Bruker SHELXTL (Bruker, 2001)'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker-APEX-II CCD area detector'
_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  0.0248
_diffrn_reflns_av_sigmaI/netI    0.0425
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            8514
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.76
_exptl_absorpt_coefficient_mu    0.919
_exptl_absorpt_correction_T_max  0.8376
_exptl_absorpt_correction_T_min  0.7274
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_density_diffrn    1.611
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             614
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.20
_platon_squeeze_details
;
The SQUEEZE/PLATON procedure yielded total void volume and electron 
count of 81Å³ and 19 e, respectively. This gives
9.5 electrons per formula. This number equals 1 molecule of unresolved solvent water. 
The fraction of solvent has been treated as a diffuse contribution 
to the overall scattering without specific atom positions.
;
_refine_diff_density_max         0.324
_refine_diff_density_min         -0.349
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         4332
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0364
_refine_ls_R_factor_gt           0.0302
_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)+(0.0312P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0628
_refine_ls_wR_factor_ref         0.0645
_reflns_number_gt                3813
_reflns_number_total             4332
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg301573c_si_002.cif
_cod_data_source_block           p2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26 (6
times).

'_geom_angle_publ_flag' value 'Y' changed to 'y' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.2 from 2011-04-26 (15 times).

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      p-1
_cod_database_code               4507356
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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 0.85510(2) 0.82909(2) 0.582718(17) 0.02606(8) Uani 1 1 d .
C1 C 0.9525(3) 0.7576(3) 0.3338(3) 0.0402(8) Uani 1 1 d .
H1 H 0.9672 0.8464 0.3506 0.048 Uiso 1 1 calc R
C2 C 0.9863(3) 0.6837(4) 0.2374(3) 0.0458(9) Uani 1 1 d .
H2 H 1.0215 0.7215 0.1896 0.055 Uiso 1 1 calc R
C3 C 0.9668(3) 0.5533(4) 0.2140(3) 0.0459(9) Uani 1 1 d .
H3A H 0.9895 0.5010 0.1498 0.055 Uiso 1 1 calc R
C4 C 0.9135(3) 0.4995(3) 0.2855(2) 0.0368(8) Uani 1 1 d .
H4 H 0.8992 0.4109 0.2703 0.044 Uiso 1 1 calc R
C5 C 0.8816(3) 0.5803(3) 0.3805(2) 0.0290(7) Uani 1 1 d .
C6 C 0.8237(3) 0.5325(3) 0.4618(2) 0.0268(7) Uani 1 1 d .
C7 C 0.7397(3) 0.5373(3) 0.6040(2) 0.0293(7) Uani 1 1 d .
C8 C 0.6859(3) 0.5747(3) 0.7071(3) 0.0325(7) Uani 1 1 d .
C9 C 0.7637(3) 0.6642(3) 0.8026(3) 0.0361(8) Uani 1 1 d .
H9 H 0.8496 0.7013 0.8012 0.043 Uiso 1 1 calc R
C10 C 0.7137(3) 0.6982(3) 0.8997(3) 0.0376(8) Uani 1 1 d .
H10 H 0.7674 0.7575 0.9637 0.045 Uiso 1 1 calc R
C11 C 0.5851(3) 0.6459(3) 0.9043(2) 0.0326(7) Uani 1 1 d .
C12 C 0.5079(3) 0.5578(3) 0.8075(3) 0.0407(8) Uani 1 1 d .
H12 H 0.4209 0.5223 0.8081 0.049 Uiso 1 1 calc R
C13 C 0.5573(3) 0.5215(3) 0.7102(3) 0.0391(8) Uani 1 1 d .
H13 H 0.5042 0.4613 0.6465 0.047 Uiso 1 1 calc R
C14 C 0.5637(4) 0.7659(3) 1.2100(3) 0.0495(9) Uani 1 1 d .
H14 H 0.6256 0.7972 1.2802 0.059 Uiso 1 1 calc R
C15 C 0.6183(4) 0.7308(3) 1.1151(3) 0.0441(8) Uani 1 1 d .
H15 H 0.7147 0.7390 1.1226 0.053 Uiso 1 1 calc R
C16 C 0.5301(3) 0.6836(3) 1.0089(3) 0.0358(7) Uani 1 1 d .
C17 C 0.3884(4) 0.6759(3) 1.0052(3) 0.0475(9) Uani 1 1 d .
H17 H 0.3236 0.6462 0.9362 0.057 Uiso 1 1 calc R
C18 C 0.3438(4) 0.7126(4) 1.1047(3) 0.0544(10) Uani 1 1 d .
H18 H 0.2479 0.7055 1.1000 0.065 Uiso 1 1 calc R
C19 C 0.6294(3) 0.8923(3) 0.6785(2) 0.0278(7) Uani 1 1 d .
C20 C 0.5238(3) 0.9144(3) 0.7505(2) 0.0261(6) Uani 1 1 d .
C21 C 0.5674(3) 0.9611(3) 0.8667(2) 0.0256(6) Uani 1 1 d .
H21 H 0.6623 0.9838 0.8989 0.031 Uiso 1 1 calc R
C22 C 0.4749(3) 0.9753(3) 0.9369(2) 0.0250(6) Uani 1 1 d .
C23 C 0.3334(3) 0.9419(3) 0.8859(2) 0.0275(7) Uani 1 1 d .
H23 H 0.2690 0.9480 0.9311 0.033 Uiso 1 1 calc R
C24 C 0.2861(3) 0.8999(3) 0.7694(2) 0.0242(6) Uani 1 1 d .
C25 C 0.3822(3) 0.8856(3) 0.7015(2) 0.0252(6) Uani 1 1 d .
H25 H 0.3514 0.8566 0.6232 0.030 Uiso 1 1 calc R
C26 C 0.1317(3) 0.8703(3) 0.7173(2) 0.0271(7) Uani 1 1 d .
O1 O 0.75628(19) 0.9307(2) 0.72629(16) 0.0381(5) Uani 1 1 d .
O1W O 0.7945(2) 0.9879(2) 0.4998(2) 0.0534(7) Uani 1 1 d .
H1WA H 0.7537 1.0460 0.5378 0.064 Uiso 1 1 d R
H1WB H 0.8306 1.0189 0.4559 0.064 Uiso 1 1 d R
O2 O 0.5929(2) 0.8330(2) 0.57640(17) 0.0409(6) Uani 1 1 d .
O2W O 0.3558(2) 0.80672(19) 0.41453(16) 0.0368(5) Uani 1 1 d .
H2WA H 0.3833 0.7810 0.3535 0.044 Uiso 1 1 d R
H2WB H 0.4405 0.8323 0.4487 0.044 Uiso 1 1 d R
O3 O 0.08456(19) 0.9008(2) 0.62623(16) 0.0362(5) Uani 1 1 d .
O4 O 0.0558(2) 0.8188(2) 0.76250(18) 0.0409(5) Uani 1 1 d .
N1 N 0.8997(2) 0.7080(2) 0.4042(2) 0.0316(6) Uani 1 1 d .
N2 N 0.7981(2) 0.6138(2) 0.55666(19) 0.0280(6) Uani 1 1 d .
N3 N 0.7342(3) 0.4167(3) 0.5405(2) 0.0377(6) Uani 1 1 d .
H3 H 0.7010 0.3510 0.5559 0.045 Uiso 1 1 calc R
N4 N 0.7876(3) 0.4106(2) 0.4484(2) 0.0363(6) Uani 1 1 d .
N5 N 0.4279(3) 0.7573(3) 1.2065(2) 0.0481(7) 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
_geom_angle_publ_flag
O3 Cd1 O1W 91.33(8) 1_655 . y
O3 Cd1 O1 109.01(7) 1_655 . y
O1W Cd1 O1 88.46(8) . . y
O3 Cd1 N2 118.26(8) 1_655 . y
O1W Cd1 N2 140.26(9) . . y
O1 Cd1 N2 104.33(8) . . y
O3 Cd1 N1 84.82(8) 1_655 . y
O1W Cd1 N1 87.28(8) . . y
O1 Cd1 N1 165.63(7) . . y
N2 Cd1 N1 71.02(8) . . y
O3 Cd1 O2 158.79(8) 1_655 . y
O1W Cd1 O2 77.42(8) . . y
O1 Cd1 O2 53.51(7) . . y
N2 Cd1 O2 80.56(8) . . y
N1 Cd1 O2 112.14(7) . . y
N1 C1 C2 123.1(3) . . ?
N1 C1 H1 118.4 . . ?
C2 C1 H1 118.4 . . ?
C3 C2 C1 118.3(3) . . ?
C3 C2 H2 120.9 . . ?
C1 C2 H2 120.9 . . ?
C2 C3 C4 119.8(3) . . ?
C2 C3 H3A 120.1 . . ?
C4 C3 H3A 120.1 . . ?
C3 C4 C5 118.5(3) . . ?
C3 C4 H4 120.8 . . ?
C5 C4 H4 120.8 . . ?
N1 C5 C4 122.3(3) . . ?
N1 C5 C6 115.0(3) . . ?
C4 C5 C6 122.7(3) . . ?
N4 C6 N2 114.3(2) . . ?
N4 C6 C5 124.1(3) . . ?
N2 C6 C5 121.6(3) . . ?
N2 C7 N3 108.5(3) . . ?
N2 C7 C8 127.5(3) . . ?
N3 C7 C8 124.1(3) . . ?
C9 C8 C13 119.3(3) . . ?
C9 C8 C7 120.0(3) . . ?
C13 C8 C7 120.7(3) . . ?
C10 C9 C8 119.9(3) . . ?
C10 C9 H9 120.0 . . ?
C8 C9 H9 120.0 . . ?
C9 C10 C11 121.6(3) . . ?
C9 C10 H10 119.2 . . ?
C11 C10 H10 119.2 . . ?
C12 C11 C10 117.7(3) . . ?
C12 C11 C16 120.6(3) . . ?
C10 C11 C16 121.7(3) . . ?
C13 C12 C11 121.4(3) . . ?
C13 C12 H12 119.3 . . ?
C11 C12 H12 119.3 . . ?
C12 C13 C8 120.1(3) . . ?
C12 C13 H13 119.9 . . ?
C8 C13 H13 119.9 . . ?
N5 C14 C15 123.5(3) . . ?
N5 C14 H14 118.2 . . ?
C15 C14 H14 118.2 . . ?
C14 C15 C16 120.2(3) . . ?
C14 C15 H15 119.9 . . ?
C16 C15 H15 119.9 . . ?
C17 C16 C15 116.2(3) . . ?
C17 C16 C11 122.0(3) . . ?
C15 C16 C11 121.8(3) . . ?
C18 C17 C16 119.4(3) . . ?
C18 C17 H17 120.3 . . ?
C16 C17 H17 120.3 . . ?
N5 C18 C17 124.6(3) . . ?
N5 C18 H18 117.7 . . ?
C17 C18 H18 117.7 . . ?
O2 C19 O1 121.7(3) . . ?
O2 C19 C20 120.4(3) . . ?
O1 C19 C20 117.8(3) . . ?
C21 C20 C25 119.3(2) . . ?
C21 C20 C19 120.3(2) . . ?
C25 C20 C19 120.4(2) . . ?
C20 C21 C22 122.3(2) . . ?
C20 C21 H21 118.8 . . ?
C22 C21 H21 118.8 . . ?
C21 C22 C23 117.4(2) . . ?
C21 C22 C22 121.3(3) . 2_677 ?
C23 C22 C22 121.4(3) . 2_677 ?
C24 C23 C22 121.6(3) . . ?
C24 C23 H23 119.2 . . ?
C22 C23 H23 119.2 . . ?
C23 C24 C25 119.5(2) . . ?
C23 C24 C26 120.0(2) . . ?
C25 C24 C26 120.5(2) . . ?
C20 C25 C24 119.9(3) . . ?
C20 C25 H25 120.0 . . ?
C24 C25 H25 120.0 . . ?
O4 C26 O3 122.4(3) . . ?
O4 C26 C24 120.3(3) . . ?
O3 C26 C24 117.2(2) . . ?
C19 O1 Cd1 98.38(17) . . ?
Cd1 O1W H1WA 113.8 . . ?
Cd1 O1W H1WB 132.0 . . ?
H1WA O1W H1WB 108.7 . . ?
C19 O2 Cd1 85.75(16) . . ?
H2WA O2W H2WB 88.3 . . ?
C26 O3 Cd1 102.46(16) . 1_455 ?
C1 N1 C5 118.0(3) . . ?
C1 N1 Cd1 125.4(2) . . ?
C5 N1 Cd1 116.30(18) . . ?
C7 N2 C6 104.0(2) . . ?
C7 N2 Cd1 140.1(2) . . ?
C6 N2 Cd1 115.84(18) . . ?
C7 N3 N4 111.4(2) . . ?
C7 N3 H3 124.3 . . ?
N4 N3 H3 124.3 . . ?
C6 N4 N3 101.8(2) . . ?
C14 N5 C18 116.1(3) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 O3 2.264(2) 1_655 y
Cd1 O1W 2.274(2) . y
Cd1 O1 2.276(2) . y
Cd1 N2 2.308(2) . y
Cd1 N1 2.421(2) . y
Cd1 O2 2.559(2) . y
C1 N1 1.336(4) . ?
C1 C2 1.377(4) . ?
C1 H1 0.9300 . ?
C2 C3 1.366(5) . ?
C2 H2 0.9300 . ?
C3 C4 1.377(4) . ?
C3 H3A 0.9300 . ?
C4 C5 1.385(4) . ?
C4 H4 0.9300 . ?
C5 N1 1.337(4) . ?
C5 C6 1.470(4) . ?
C6 N4 1.319(4) . ?
C6 N2 1.361(4) . ?
C7 N2 1.328(3) . ?
C7 N3 1.333(4) . ?
C7 C8 1.469(4) . ?
C8 C9 1.384(4) . ?
C8 C13 1.386(4) . ?
C9 C10 1.380(4) . ?
C9 H9 0.9300 . ?
C10 C11 1.389(4) . ?
C10 H10 0.9300 . ?
C11 C12 1.385(4) . ?
C11 C16 1.493(4) . ?
C12 C13 1.380(4) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C14 N5 1.323(4) . ?
C14 C15 1.382(4) . ?
C14 H14 0.9300 . ?
C15 C16 1.385(4) . ?
C15 H15 0.9300 . ?
C16 C17 1.380(4) . ?
C17 C18 1.380(5) . ?
C17 H17 0.9300 . ?
C18 N5 1.324(4) . ?
C18 H18 0.9300 . ?
C19 O2 1.243(3) . ?
C19 O1 1.266(3) . ?
C19 C20 1.504(4) . ?
C20 C21 1.381(4) . ?
C20 C25 1.384(4) . ?
C21 C22 1.383(4) . ?
C21 H21 0.9300 . ?
C22 C23 1.392(4) . ?
C22 C22 1.501(5) 2_677 ?
C23 C24 1.385(4) . ?
C23 H23 0.9300 . ?
C24 C25 1.389(4) . ?
C24 C26 1.504(4) . ?
C25 H25 0.9300 . ?
C26 O4 1.234(3) . ?
C26 O3 1.275(3) . ?
O1W H1WA 0.8500 . ?
O1W H1WB 0.8500 . ?
O2W H2WA 0.8500 . ?
O2W H2WB 0.8499 . ?
O3 Cd1 2.264(2) 1_455 ?
N3 N4 1.361(3) . ?
N3 H3 0.8600 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1W H1WA O2W 0.85 1.98 2.809(3) 163.9 2_676
O1W H1WB O3 0.85 1.83 2.674(3) 174.2 2_676
O2W H2WA N5 0.85 1.95 2.781(3) 166.8 1_554
O2W H2WB O2 0.85 1.95 2.696(3) 146.6 .
N3 H3 O2W 0.86 1.94 2.796(3) 173.5 2_666
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.000 81 19 ' '
