#------------------------------------------------------------------------------
#$Date: 2016-03-25 23:29:08 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180041 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/35/7033593.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_7033593
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            'C16 H11 Cd I N2 O'
_chemical_formula_weight         486.57
_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
_audit_update_record
;
2014-09-16 deposited with the CCDC.
2015-01-08 downloaded from the CCDC.
;
_cell_angle_alpha                77.7640(10)
_cell_angle_beta                 79.3150(10)
_cell_angle_gamma                78.0290(10)
_cell_formula_units_Z            2
_cell_length_a                   8.8073(6)
_cell_length_b                   9.0322(6)
_cell_length_c                   10.2851(7)
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      2.34
_cell_volume                     773.59(9)
_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 0.984
_diffrn_measured_fraction_theta_max 0.984
_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  0.0100
_diffrn_reflns_av_sigmaI/netI    0.0177
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            4015
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.34
_exptl_absorpt_coefficient_mu    3.406
_exptl_absorpt_correction_T_max  0.5952
_exptl_absorpt_correction_T_min  0.5491
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    2.089
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             460
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.17
_refine_diff_density_max         1.344
_refine_diff_density_min         -1.453
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         2691
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.0278
_refine_ls_R_factor_gt           0.0259
_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)+(0.0277P)²+1.4195P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0627
_refine_ls_wR_factor_ref         0.0643
_reflns_number_gt                2507
_reflns_number_total             2691
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt03660c2.cif
_cod_data_source_block           f:\paper-~1\rllani~1\d2076f~1\d2076f
_cod_depositor_comments
'Adding full bibliography for 7033588--7033593.cif.'
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7033593
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
I1 I 0.67977(4) -0.09710(4) 0.13062(3) 0.06022(12) Uani 1 1 d .
Cd1 Cd 0.58037(3) 0.06832(3) 0.33063(3) 0.03227(10) Uani 1 1 d .
O1 O 0.6370(3) 0.0094(3) 0.5400(3) 0.0398(6) Uani 1 1 d .
N1 N 0.7784(3) 0.2062(3) 0.3405(3) 0.0290(6) Uani 1 1 d .
C1 C 0.7509(4) 0.0668(4) 0.5670(4) 0.0313(8) Uani 1 1 d .
N2 N 0.5672(4) 0.6900(3) -0.2637(3) 0.0345(7) Uani 1 1 d .
C2 C 0.8052(5) 0.0300(4) 0.6897(4) 0.0372(8) Uani 1 1 d .
H2B H 0.7589 -0.0414 0.7596 0.045 Uiso 1 1 calc R
C3 C 0.9262(5) 0.0945(5) 0.7142(4) 0.0390(9) Uani 1 1 d .
H3A H 0.9615 0.0639 0.7993 0.047 Uiso 1 1 calc R
C4 C 0.9949(5) 0.2005(5) 0.6187(4) 0.0396(9) Uani 1 1 d .
H4A H 1.0760 0.2440 0.6376 0.048 Uiso 1 1 calc R
C5 C 0.9437(4) 0.2446(4) 0.4916(4) 0.0339(8) Uani 1 1 d .
C6 C 0.8258(4) 0.1748(4) 0.4635(4) 0.0288(7) Uani 1 1 d .
C7 C 1.0014(5) 0.3571(5) 0.3870(4) 0.0424(9) Uani 1 1 d .
H7A H 1.0788 0.4089 0.4011 0.051 Uiso 1 1 calc R
C8 C 0.9478(5) 0.3924(5) 0.2667(4) 0.0424(9) Uani 1 1 d .
H8A H 0.9847 0.4709 0.1982 0.051 Uiso 1 1 calc R
C9 C 0.8365(4) 0.3115(4) 0.2438(4) 0.0342(8) Uani 1 1 d .
C10 C 0.7799(4) 0.3389(4) 0.1140(4) 0.0351(8) Uani 1 1 d .
H10A H 0.7602 0.2524 0.0850 0.042 Uiso 1 1 calc R
C11 C 0.7539(4) 0.4745(4) 0.0337(4) 0.0365(8) Uani 1 1 d .
H11A H 0.7795 0.5599 0.0599 0.044 Uiso 1 1 calc R
C12 C 0.6885(4) 0.5029(4) -0.0925(4) 0.0320(8) Uani 1 1 d .
C13 C 0.6785(5) 0.3871(5) -0.1587(4) 0.0431(9) Uani 1 1 d .
H13A H 0.7135 0.2825 -0.1219 0.052 Uiso 1 1 calc R
C14 C 0.6175(5) 0.4244(5) -0.2779(4) 0.0472(10) Uani 1 1 d .
H14A H 0.6123 0.3464 -0.3252 0.057 Uiso 1 1 calc R
C15 C 0.5642(5) 0.5771(5) -0.3272(4) 0.0400(9) Uani 1 1 d .
H15A H 0.5237 0.6027 -0.4101 0.048 Uiso 1 1 calc R
C16 C 0.6292(4) 0.6532(4) -0.1496(4) 0.0337(8) Uani 1 1 d .
H16A H 0.6330 0.7339 -0.1049 0.040 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'
I I -0.4742 1.8119 '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 74.97(10) . 2_656
O1 Cd1 N2 117.87(11) . 2_665
O1 Cd1 N2 89.96(10) 2_656 2_665
O1 Cd1 N1 72.11(9) . .
O1 Cd1 N1 139.60(10) 2_656 .
N2 Cd1 N1 85.31(10) 2_665 .
O1 Cd1 I1 128.31(8) . .
O1 Cd1 I1 109.68(7) 2_656 .
N2 Cd1 I1 113.64(8) 2_665 .
N1 Cd1 I1 108.92(7) . .
C1 O1 Cd1 118.4(2) . .
C1 O1 Cd1 132.4(2) . 2_656
Cd1 O1 Cd1 105.03(10) . 2_656
C9 N1 C6 120.0(3) . .
C9 N1 Cd1 127.0(2) . .
C6 N1 Cd1 112.9(2) . .
O1 C1 C2 124.0(3) . .
O1 C1 C6 119.0(3) . .
C2 C1 C6 117.0(3) . .
C15 N2 C16 118.0(3) . .
C15 N2 Cd1 118.3(2) . 2_665
C16 N2 Cd1 122.4(3) . 2_665
C1 C2 C3 122.1(4) . .
C1 C2 H2B 119.0 . .
C3 C2 H2B 119.0 . .
C4 C3 C2 121.7(3) . .
C4 C3 H3A 119.2 . .
C2 C3 H3A 119.2 . .
C3 C4 C5 119.1(4) . .
C3 C4 H4A 120.4 . .
C5 C4 H4A 120.4 . .
C4 C5 C7 124.3(4) . .
C4 C5 C6 119.7(3) . .
C7 C5 C6 116.0(3) . .
N1 C6 C5 122.3(3) . .
N1 C6 C1 117.4(3) . .
C5 C6 C1 120.4(3) . .
C8 C7 C5 121.0(4) . .
C8 C7 H7A 119.5 . .
C5 C7 H7A 119.5 . .
C7 C8 C9 119.6(4) . .
C7 C8 H8A 120.2 . .
C9 C8 H8A 120.2 . .
N1 C9 C8 121.0(3) . .
N1 C9 C10 116.8(3) . .
C8 C9 C10 122.2(3) . .
C11 C10 C9 125.3(4) . .
C11 C10 H10A 117.3 . .
C9 C10 H10A 117.3 . .
C10 C11 C12 125.1(4) . .
C10 C11 H11A 117.4 . .
C12 C11 H11A 117.4 . .
C13 C12 C16 116.9(3) . .
C13 C12 C11 123.7(3) . .
C16 C12 C11 119.4(3) . .
C14 C13 C12 119.8(4) . .
C14 C13 H13A 120.1 . .
C12 C13 H13A 120.1 . .
C13 C14 C15 118.8(4) . .
C13 C14 H14A 120.6 . .
C15 C14 H14A 120.6 . .
N2 C15 C14 122.8(4) . .
N2 C15 H15A 118.6 . .
C14 C15 H15A 118.6 . .
N2 C16 C12 123.7(4) . .
N2 C16 H16A 118.2 . .
C12 C16 H16A 118.2 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
I1 Cd1 2.7061(4) .
Cd1 O1 2.230(2) .
Cd1 O1 2.268(3) 2_656
Cd1 N2 2.333(3) 2_665
Cd1 N1 2.371(3) .
O1 C1 1.316(4) .
O1 Cd1 2.268(3) 2_656
N1 C9 1.330(5) .
N1 C6 1.360(4) .
C1 C2 1.383(5) .
C1 C6 1.444(5) .
N2 C15 1.329(5) .
N2 C16 1.335(5) .
N2 Cd1 2.333(3) 2_665
C2 C3 1.399(6) .
C2 H2B 0.9500 .
C3 C4 1.367(6) .
C3 H3A 0.9500 .
C4 C5 1.412(5) .
C4 H4A 0.9500 .
C5 C7 1.413(5) .
C5 C6 1.421(5) .
C7 C8 1.357(6) .
C7 H7A 0.9500 .
C8 C9 1.417(5) .
C8 H8A 0.9500 .
C9 C10 1.465(5) .
C10 C11 1.327(5) .
C10 H10A 0.9500 .
C11 C12 1.469(5) .
C11 H11A 0.9500 .
C12 C13 1.389(6) .
C12 C16 1.393(5) .
C13 C14 1.378(6) .
C13 H13A 0.9500 .
C14 C15 1.380(6) .
C14 H14A 0.9500 .
C15 H15A 0.9500 .
C16 H16A 0.9500 .
