#------------------------------------------------------------------------------
#$Date: 2017-05-06 00:55:02 +0300 (Sat, 06 May 2017) $
#$Revision: 196381 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/79/7227900.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_7227900
loop_
_publ_author_name
'Gupta, Anoop K.'
'Tomar, Kapil'
'Bharadwaj, Parimal K.'
_publ_section_title
;
 Cd(ii) coordination polymers constructed with a flexible carboxylate
 linker and pyridyl co-linkers: variation in the network topologies and
 photoluminescence properties
;
_journal_issue                   16
_journal_name_full               CrystEngComm
_journal_page_first              2253
_journal_paper_doi               10.1039/C7CE00156H
_journal_volume                  19
_journal_year                    2017
_chemical_formula_moiety         'C21 H16 Cd N2 O8'
_chemical_formula_sum            'C21 H16 Cd N2 O8'
_chemical_formula_weight         536.77
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2016/4
_audit_update_record
;
2017-01-17 deposited with the CCDC.
2017-03-21 downloaded from the CCDC.
;
_cell_angle_alpha                99.667(5)
_cell_angle_beta                 102.545(5)
_cell_angle_gamma                113.317(5)
_cell_formula_units_Z            2
_cell_length_a                   8.322(5)
_cell_length_b                   10.111(5)
_cell_length_c                   14.048(5)
_cell_measurement_reflns_used    101
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.49
_cell_measurement_theta_min      2.71
_cell_volume                     1016.2(9)
_computing_cell_refinement       'SAINT 6.45 ( Bruker, 2003)'
_computing_data_collection       'SMART 5.628 (Bruker, 2003)'
_computing_data_reduction        'SAINT 6.45 ( Bruker, 2003)'
_computing_molecular_graphics    'DIAMOND 2.1e'
_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'BRUKER SMART APEX'
_diffrn_measurement_method       /w-scans
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0319
_diffrn_reflns_av_unetI/netI     0.0518
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            9809
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.240
_diffrn_reflns_theta_max         25.494
_diffrn_reflns_theta_min         2.709
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.128
_exptl_absorpt_correction_T_max  0.879
_exptl_absorpt_correction_T_min  0.822
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.754
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             536
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.791
_refine_diff_density_min         -0.882
_refine_diff_density_rms         0.186
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     261
_refine_ls_number_reflns         3778
_refine_ls_number_restraints     81
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0838
_refine_ls_R_factor_gt           0.0642
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1221P)²+4.7797P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1858
_refine_ls_wR_factor_ref         0.2000
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3029
_reflns_number_total             3778
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7ce00156h2.cif
_cod_data_source_block           complex4
_cod_depositor_comments
'Adding full bibliography for 7227900--7227905.cif.'
_cod_database_code               7227900
_shelx_shelxl_version_number     2016/4
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
C16 C 0.5119(14) 0.3378(19) 0.0966(7) 0.169(6) Uani 1 1 d G U
C17 C 0.5149(14) 0.3526(19) 0.0004(9) 0.169(6) Uani 1 1 d G U
H17 H 0.619110 0.424857 -0.007520 0.203 Uiso 1 1 calc R U
C18 C 0.3622(18) 0.260(2) -0.0841(7) 0.219(11) Uani 1 1 d G U
H18 H 0.364265 0.269492 -0.148538 0.263 Uiso 1 1 calc R U
C19 C 0.2065(16) 0.1516(19) -0.0724(7) 0.219(11) Uani 1 1 d G U
H19 H 0.104362 0.089308 -0.128887 0.263 Uiso 1 1 calc R U
C20 C 0.2035(14) 0.1367(15) 0.0239(9) 0.122(6) Uani 1 1 d G U
H20 H 0.099302 0.064489 0.031782 0.147 Uiso 1 1 calc R U
C21 C 0.3562(16) 0.2298(18) 0.1084(7) 0.169(6) Uani 1 1 d G U
CD1 Cd 1.35513(7) 1.11466(6) 0.54087(4) 0.0294(2) Uani 1 1 d . U
O1 O 1.1594(8) 0.8722(6) 0.4691(5) 0.0420(15) Uani 1 1 d . U
O2 O 1.4182(8) 0.8624(6) 0.5383(4) 0.0343(12) Uani 1 1 d . U
O3 O 1.3385(9) 0.3419(7) 0.5450(5) 0.0474(16) Uani 1 1 d . U
O4 O 1.1743(9) 0.1629(6) 0.4039(5) 0.0428(14) Uani 1 1 d . U
O5 O 0.7670(11) 0.3590(9) 0.2192(6) 0.067(2) Uani 1 1 d . U
O6 O 0.436(2) 0.3265(19) 0.2878(10) 0.171(7) Uani 1 1 d . U
O7 O 0.198(2) 0.1196(16) 0.2161(10) 0.141(5) Uani 1 1 d . U
H7 H 0.199971 0.130749 0.275557 0.211 Uiso 1 1 calc R U
O8 O 1.1443(8) 1.0997(7) 0.6362(5) 0.0444(15) Uani 1 1 d . U
H8A H 1.204841 1.145100 0.699303 0.067 Uiso 1 1 d R U
H8B H 1.074718 1.007436 0.629947 0.067 Uiso 1 1 d R U
N1 N 1.5784(9) 1.2259(8) 0.6952(5) 0.0346(15) Uani 1 1 d . U
C1 C 1.6304(12) 1.3690(10) 0.7399(6) 0.0398(19) Uani 1 1 d . U
H1 H 1.572402 1.418481 0.707348 0.048 Uiso 1 1 calc R U
C2 C 1.7660(14) 1.4479(11) 0.8321(7) 0.049(2) Uani 1 1 d . U
H2 H 1.801172 1.548908 0.860970 0.059 Uiso 1 1 calc R U
C3 C 1.8479(13) 1.3718(11) 0.8803(7) 0.048(2) Uani 1 1 d . U
N2 N 1.9876(13) 1.4408(10) 0.9778(7) 0.063(2) Uani 1 1 d . U
C5 C 1.8000(15) 1.2244(12) 0.8345(7) 0.059(3) Uani 1 1 d . U
H5 H 1.857157 1.172834 0.865022 0.071 Uiso 1 1 calc R U
C6 C 1.6647(14) 1.1564(11) 0.7420(7) 0.050(2) Uani 1 1 d . U
H6 H 1.631130 1.056805 0.710062 0.060 Uiso 1 1 calc R U
C7 C 1.2514(11) 0.7998(8) 0.4856(6) 0.0298(16) Uani 1 1 d . U
C8 C 1.1571(10) 0.6345(8) 0.4363(6) 0.0255(15) Uani 1 1 d . U
C9 C 1.2314(10) 0.5438(8) 0.4713(6) 0.0255(15) Uani 1 1 d . U
H9 H 1.335701 0.584640 0.528114 0.031 Uiso 1 1 calc R U
C10 C 1.1483(10) 0.3917(8) 0.4206(6) 0.0281(15) Uani 1 1 d . U
C11 C 0.9928(11) 0.3308(9) 0.3358(6) 0.0341(17) Uani 1 1 d . U
H11 H 0.938502 0.229215 0.301282 0.041 Uiso 1 1 calc R U
C12 C 0.9189(12) 0.4224(9) 0.3029(6) 0.0352(18) Uani 1 1 d . U
C13 C 1.0006(11) 0.5745(9) 0.3534(6) 0.0321(17) Uani 1 1 d . U
H13 H 0.950087 0.635502 0.331404 0.039 Uiso 1 1 calc R U
C14 C 1.2260(11) 0.2932(9) 0.4587(7) 0.0334(17) Uani 1 1 d . U
C15 C 0.678(3) 0.444(2) 0.1863(13) 0.121(6) Uani 1 1 d . U
H15A H 0.760003 0.526034 0.166590 0.145 Uiso 1 1 calc R U
H15B H 0.641247 0.485314 0.240291 0.145 Uiso 1 1 calc R U
C22 C 0.332(2) 0.2243(17) 0.2104(12) 0.090(4) Uani 1 1 d . U
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
C17 C16 C21 120.0 . .
C17 C16 C15 118.2(11) . .
C21 C16 C15 121.8(11) . .
C16 C17 C18 120.0 . .
C16 C17 H17 120.0 . .
C18 C17 H17 120.0 . .
C17 C18 C19 120.0 . .
C17 C18 H18 120.0 . .
C19 C18 H18 120.0 . .
C20 C19 C18 120.0 . .
C20 C19 H19 120.0 . .
C18 C19 H19 120.0 . .
C19 C20 C21 120.0 . .
C19 C20 H20 120.0 . .
C21 C20 H20 120.0 . .
C20 C21 C16 120.0 . .
C20 C21 C22 116.8(9) . .
C16 C21 C22 122.4(10) . .
O1 CD1 N1 128.8(2) . .
O1 CD1 O2 100.3(2) . 2_876
N1 CD1 O2 89.7(2) . 2_876
O1 CD1 O3 135.2(2) . 1_565
N1 CD1 O3 89.8(2) . 1_565
O2 CD1 O3 101.8(2) 2_876 1_565
O1 CD1 O8 82.6(2) . .
N1 CD1 O8 85.2(2) . .
O2 CD1 O8 174.9(2) 2_876 .
O3 CD1 O8 78.7(2) 1_565 .
O1 CD1 O4 86.5(2) . 1_565
N1 CD1 O4 143.7(2) . 1_565
O2 CD1 O4 92.2(2) 2_876 1_565
O3 CD1 O4 54.3(2) 1_565 1_565
O8 CD1 O4 92.1(2) . 1_565
O1 CD1 C14 111.2(2) . 1_565
N1 CD1 C14 116.6(3) . 1_565
O2 CD1 C14 98.8(2) 2_876 1_565
O3 CD1 C14 26.9(2) 1_565 1_565
O8 CD1 C14 83.9(2) . 1_565
O4 CD1 C14 27.4(2) 1_565 1_565
C7 O1 CD1 106.6(5) . .
C7 O2 CD1 119.8(5) . 2_876
C14 O3 CD1 94.0(5) . 1_545
C14 O4 CD1 90.2(5) . 1_545
C12 O5 C15 120.5(10) . .
C22 O7 H7 109.5 . .
CD1 O8 H8A 109.6 . .
CD1 O8 H8B 109.8 . .
H8A O8 H8B 109.0 . .
C1 N1 C6 117.9(7) . .
C1 N1 CD1 118.3(6) . .
C6 N1 CD1 123.8(6) . .
N1 C1 C2 123.2(9) . .
N1 C1 H1 118.4 . .
C2 C1 H1 118.4 . .
C1 C2 C3 117.6(9) . .
C1 C2 H2 121.2 . .
C3 C2 H2 121.2 . .
C5 C3 C2 120.4(9) . .
C5 C3 N2 116.8(9) . .
C2 C3 N2 122.8(9) . .
N2 N2 C3 116.7(11) 2_987 .
C6 C5 C3 117.4(9) . .
C6 C5 H5 121.3 . .
C3 C5 H5 121.3 . .
N1 C6 C5 123.5(9) . .
N1 C6 H6 118.3 . .
C5 C6 H6 118.3 . .
O2 C7 O1 122.6(7) . .
O2 C7 C8 119.7(7) . .
O1 C7 C8 117.6(7) . .
C13 C8 C9 120.8(7) . .
C13 C8 C7 119.1(7) . .
C9 C8 C7 120.0(7) . .
C10 C9 C8 119.3(7) . .
C10 C9 H9 120.4 . .
C8 C9 H9 120.4 . .
C11 C10 C9 120.4(7) . .
C11 C10 C14 120.1(7) . .
C9 C10 C14 119.5(7) . .
C12 C11 C10 119.6(7) . .
C12 C11 H11 120.2 . .
C10 C11 H11 120.2 . .
O5 C12 C11 117.9(8) . .
O5 C12 C13 121.6(8) . .
C11 C12 C13 120.5(7) . .
C8 C13 C12 119.5(7) . .
C8 C13 H13 120.2 . .
C12 C13 H13 120.2 . .
O3 C14 O4 121.4(7) . .
O3 C14 C10 118.6(7) . .
O4 C14 C10 119.9(8) . .
O3 C14 CD1 59.2(4) . 1_545
O4 C14 CD1 62.3(4) . 1_545
C10 C14 CD1 175.3(6) . 1_545
O5 C15 C16 106.3(15) . .
O5 C15 H15A 110.5 . .
C16 C15 H15A 110.5 . .
O5 C15 H15B 110.5 . .
C16 C15 H15B 110.5 . .
H15A C15 H15B 108.7 . .
O6 C22 O7 118.7(17) . .
O6 C22 C21 122.0(15) . .
O7 C22 C21 119.1(14) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C16 C17 1.3900 .
C16 C21 1.3900 .
C16 C15 1.506(19) .
C17 C18 1.3900 .
C17 H17 0.9300 .
C18 C19 1.3900 .
C18 H18 0.9300 .
C19 C20 1.3900 .
C19 H19 0.9300 .
C20 C21 1.3900 .
C20 H20 0.9300 .
C21 C22 1.495(18) .
CD1 O1 2.230(5) .
CD1 N1 2.279(7) .
CD1 O2 2.346(6) 2_876
CD1 O3 2.348(6) 1_565
CD1 O8 2.403(6) .
CD1 O4 2.417(6) 1_565
CD1 C14 2.729(8) 1_565
O1 C7 1.265(10) .
O2 C7 1.255(10) .
O2 CD1 2.346(6) 2_876
O3 C14 1.237(11) .
O3 CD1 2.348(6) 1_545
O4 C14 1.258(10) .
O4 CD1 2.417(6) 1_545
O5 C12 1.361(10) .
O5 C15 1.408(17) .
O6 C22 1.226(18) .
O7 C22 1.228(18) .
O7 H7 0.8200 .
O8 H8A 0.8581 .
O8 H8B 0.8580 .
N1 C1 1.325(11) .
N1 C6 1.338(12) .
C1 C2 1.376(12) .
C1 H1 0.9300 .
C2 C3 1.380(14) .
C2 H2 0.9300 .
C3 C5 1.375(14) .
C3 N2 1.436(12) .
N2 N2 1.167(17) 2_987
C5 C6 1.372(13) .
C5 H5 0.9300 .
C6 H6 0.9300 .
C7 C8 1.492(10) .
C8 C13 1.378(11) .
C8 C9 1.391(10) .
C9 C10 1.388(10) .
C9 H9 0.9300 .
C10 C11 1.388(11) .
C10 C14 1.495(11) .
C11 C12 1.385(12) .
C11 H11 0.9300 .
C12 C13 1.388(11) .
C13 H13 0.9300 .
C14 CD1 2.729(8) 1_545
C15 H15A 0.9700 .
C15 H15B 0.9700 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
C21 C16 C17 C18 0.0 . .
C15 C16 C17 C18 -178.2(16) . .
C16 C17 C18 C19 0.0 . .
C17 C18 C19 C20 0.0 . .
C18 C19 C20 C21 0.0 . .
C19 C20 C21 C16 0.0 . .
C19 C20 C21 C22 170.5(16) . .
C17 C16 C21 C20 0.0 . .
C15 C16 C21 C20 178.2(17) . .
C17 C16 C21 C22 -169.9(17) . .
C15 C16 C21 C22 8.3(17) . .
C6 N1 C1 C2 -1.0(14) . .
CD1 N1 C1 C2 -178.8(7) . .
N1 C1 C2 C3 -1.3(15) . .
C1 C2 C3 C5 2.9(16) . .
C1 C2 C3 N2 -178.4(10) . .
C5 C3 N2 N2 -171.0(15) . 2_987
C2 C3 N2 N2 10(2) . 2_987
C2 C3 C5 C6 -2.3(17) . .
N2 C3 C5 C6 179.0(10) . .
C1 N1 C6 C5 1.7(15) . .
CD1 N1 C6 C5 179.4(9) . .
C3 C5 C6 N1 -0.1(18) . .
CD1 O2 C7 O1 -107.2(8) 2_876 .
CD1 O2 C7 C8 70.2(8) 2_876 .
CD1 O1 C7 O2 3.6(9) . .
CD1 O1 C7 C8 -173.9(5) . .
O2 C7 C8 C13 -158.0(8) . .
O1 C7 C8 C13 19.5(11) . .
O2 C7 C8 C9 19.2(11) . .
O1 C7 C8 C9 -163.2(7) . .
C13 C8 C9 C10 1.2(11) . .
C7 C8 C9 C10 -176.0(7) . .
C8 C9 C10 C11 0.1(12) . .
C8 C9 C10 C14 -179.2(7) . .
C9 C10 C11 C12 -1.1(12) . .
C14 C10 C11 C12 178.1(8) . .
C15 O5 C12 C11 175.6(13) . .
C15 O5 C12 C13 -5.6(17) . .
C10 C11 C12 O5 179.6(8) . .
C10 C11 C12 C13 0.8(13) . .
C9 C8 C13 C12 -1.5(12) . .
C7 C8 C13 C12 175.8(7) . .
O5 C12 C13 C8 -178.3(8) . .
C11 C12 C13 C8 0.4(13) . .
CD1 O3 C14 O4 -3.7(9) 1_545 .
CD1 O3 C14 C10 175.2(6) 1_545 .
CD1 O4 C14 O3 3.6(8) 1_545 .
CD1 O4 C14 C10 -175.3(7) 1_545 .
C11 C10 C14 O3 -165.0(8) . .
C9 C10 C14 O3 14.2(12) . .
C11 C10 C14 O4 13.9(12) . .
C9 C10 C14 O4 -166.9(7) . .
C12 O5 C15 C16 -176.9(10) . .
C17 C16 C15 O5 -107.7(15) . .
C21 C16 C15 O5 74.1(17) . .
C20 C21 C22 O6 -159.6(17) . .
C16 C21 C22 O6 11(2) . .
C20 C21 C22 O7 15(2) . .
C16 C21 C22 O7 -174.7(15) . .
