#------------------------------------------------------------------------------
#$Date: 2017-05-05 23:55:02 +0200 (vie 05 de may de 2017) $
#$Revision: 196381 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/79/7227901.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_7227901
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         '2(C22 H17 Cd N O8), O'
_chemical_formula_sum            'C44 H34 Cd2 N2 O17'
_chemical_formula_weight         1087.55
_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                98.845(15)
_cell_angle_beta                 100.165(14)
_cell_angle_gamma                112.564(12)
_cell_formula_units_Z            1
_cell_length_a                   8.363(9)
_cell_length_b                   10.188(11)
_cell_length_c                   14.322(15)
_cell_measurement_reflns_used    247
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.11
_cell_measurement_theta_min      1.49
_cell_volume                     1076(2)
_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 0.971
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'BRUKER SMART APEX'
_diffrn_measurement_method       /w-scans
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0278
_diffrn_reflns_av_unetI/netI     0.0599
_diffrn_reflns_Laue_measured_fraction_full 0.971
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            5434
_diffrn_reflns_point_group_measured_fraction_full 0.971
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        25.111
_diffrn_reflns_theta_max         25.111
_diffrn_reflns_theta_min         1.489
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.064
_exptl_absorpt_correction_T_max  0.857
_exptl_absorpt_correction_T_min  0.791
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.678
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             544
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.140
_refine_diff_density_max         1.227
_refine_diff_density_min         -0.825
_refine_diff_density_rms         0.166
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.148
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     299
_refine_ls_number_reflns         3831
_refine_ls_number_restraints     81
_refine_ls_restrained_S_all      1.136
_refine_ls_R_factor_all          0.0640
_refine_ls_R_factor_gt           0.0467
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0580P)²+3.7295P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1106
_refine_ls_wR_factor_ref         0.1441
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3075
_reflns_number_total             3831
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7ce00156h2.cif
_cod_data_source_block           complex3
_cod_depositor_comments
'Adding full bibliography for 7227900--7227905.cif.'
_cod_database_code               7227901
_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.
;
_shelx_estimated_absorpt_t_min   0.769
_shelx_estimated_absorpt_t_max   0.865
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
_atom_site_refinement_flags_occupancy
CD1 Cd 0.18826(6) -0.07915(5) 0.54179(3) 0.02807(18) Uani 1 1 d . U .
O1 O 0.1187(6) 0.1650(5) 0.5357(3) 0.0319(10) Uani 1 1 d . U .
O3 O 0.2136(7) 0.6989(5) 0.5476(3) 0.0385(11) Uani 1 1 d . U .
O4 O 0.2329(6) 0.7685(4) 0.4094(3) 0.0309(10) Uani 1 1 d . U .
O5 O 0.4513(7) 0.4347(5) 0.2299(3) 0.0420(12) Uani 1 1 d . U .
O2 O 0.3075(6) 0.1038(5) 0.4688(4) 0.0395(12) Uani 1 1 d . U .
O8 O 0.4941(6) 0.0060(5) 0.6334(4) 0.0421(12) Uani 1 1 d . U .
H8A H 0.502897 0.031124 0.694862 0.063 Uiso 1 1 d R U .
H8B H 0.560985 0.080679 0.615799 0.063 Uiso 1 1 d R U .
N1 N 0.1261(7) -0.0632(6) 0.6924(4) 0.0292(12) Uani 1 1 d . U .
O7 O 1.0244(7) 0.6632(6) 0.2296(4) 0.0566(15) Uani 1 1 d . U .
H7 H 1.083901 0.699706 0.286540 0.085 Uiso 1 1 calc R U .
C11 C 0.2731(8) 0.5491(6) 0.4256(4) 0.0241(12) Uani 1 1 d . U .
O6 O 0.8550(10) 0.5029(8) 0.2982(4) 0.084(2) Uani 1 1 d . U .
C9 C 0.2372(8) 0.4345(6) 0.4723(5) 0.0256(13) Uani 1 1 d . U .
H9 H 0.189627 0.437016 0.526165 0.031 Uiso 1 1 calc R U .
C14 C 0.3817(8) 0.4277(7) 0.3101(5) 0.0282(13) Uani 1 1 d . U .
C12 C 0.2381(8) 0.6786(6) 0.4642(5) 0.0259(13) Uani 1 1 d . U .
C5 C 0.0456(10) 0.0506(8) 0.8240(5) 0.0379(16) Uani 1 1 d . U .
H5 H 0.016527 0.125461 0.849853 0.045 Uiso 1 1 calc R U .
C8 C 0.3463(8) 0.3124(7) 0.3564(5) 0.0262(13) Uani 1 1 d . U .
H8 H 0.370871 0.233498 0.333643 0.031 Uiso 1 1 calc R U .
C7 C 0.2735(7) 0.3159(6) 0.4373(4) 0.0221(12) Uani 1 1 d . U .
C6 C 0.2302(8) 0.1886(6) 0.4839(4) 0.0242(12) Uani 1 1 d . U .
C13 C 0.3440(9) 0.5454(7) 0.3446(5) 0.0296(14) Uani 1 1 d . U .
H13 H 0.366315 0.621840 0.313516 0.036 Uiso 1 1 calc R U .
C2 C 0.0505(9) -0.0536(7) 0.8757(5) 0.0344(15) Uani 1 1 d . U .
C4 C 0.1275(9) -0.1641(8) 0.7402(5) 0.0351(15) Uani 1 1 d . U .
H4 H 0.153517 -0.239173 0.711343 0.042 Uiso 1 1 calc R U .
C15 C 0.4985(10) 0.3193(8) 0.1924(5) 0.0384(16) Uani 1 1 d . U .
H15A H 0.392459 0.227050 0.168227 0.046 Uiso 1 1 calc R U .
H15B H 0.582187 0.308554 0.243528 0.046 Uiso 1 1 calc R U .
C21 C 0.7568(9) 0.4718(8) 0.1258(5) 0.0347(14) Uani 1 1 d . U .
C3 C 0.0922(10) -0.1637(8) 0.8312(5) 0.0397(17) Uani 1 1 d . U .
H3 H 0.096205 -0.236383 0.862408 0.048 Uiso 1 1 calc R U .
C22 C 0.8753(9) 0.5470(8) 0.2258(5) 0.0381(15) Uani 1 1 d . U .
C1 C 0.0180(10) -0.0503(8) 0.9741(5) 0.0413(17) Uani 1 1 d . U .
H1 H 0.023076 -0.125369 1.002347 0.050 Uiso 1 1 calc R U .
C4A C 0.0843(10) 0.0419(7) 0.7342(5) 0.0349(15) Uani 1 1 d . U .
H4A H 0.081125 0.112687 0.700851 0.042 Uiso 1 1 calc R U .
C16 C 0.5826(9) 0.3602(8) 0.1110(5) 0.0400(16) Uani 1 1 d . U .
C18A C 0.8203(11) 0.5101(10) 0.0463(6) 0.0490(19) Uani 1 1 d . U .
H18A H 0.934935 0.583680 0.057220 0.059 Uiso 1 1 calc R U .
C17 C 0.4803(11) 0.2938(11) 0.0133(6) 0.063(3) Uani 1 1 d . U .
H17 H 0.363985 0.222259 0.001137 0.076 Uiso 1 1 calc R U .
C19 C 0.7165(13) 0.4408(13) -0.0502(6) 0.070(3) Uani 1 1 d . U .
H19 H 0.761137 0.468155 -0.102629 0.085 Uiso 1 1 calc R U .
C18 C 0.5480(13) 0.3321(14) -0.0656(7) 0.083(4) Uani 1 1 d . U .
H18 H 0.478378 0.283637 -0.129150 0.099 Uiso 1 1 calc R U .
O1W O 0.396(6) 0.962(5) 0.154(3) 0.29(2) Uani 0.5 1 d . . P
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
O2 CD1 N1 128.38(19) . .
O2 CD1 O1 100.39(17) . 2_556
N1 CD1 O1 90.23(18) . 2_556
O2 CD1 O3 134.49(17) . 1_545
N1 CD1 O3 90.89(17) . 1_545
O1 CD1 O3 101.50(17) 2_556 1_545
O2 CD1 O8 83.24(18) . .
N1 CD1 O8 85.00(19) . .
O1 CD1 O8 175.17(16) 2_556 .
O3 CD1 O8 77.84(18) 1_545 .
O2 CD1 O4 84.94(18) . 1_545
N1 CD1 O4 145.51(17) . 1_545
O1 CD1 O4 92.06(16) 2_556 1_545
O3 CD1 O4 54.96(16) 1_545 1_545
O8 CD1 O4 91.43(17) . 1_545
O2 CD1 C12 110.49(19) . 1_545
N1 CD1 C12 117.64(19) . 1_545
O1 CD1 C12 98.51(18) 2_556 1_545
O3 CD1 C12 26.80(18) 1_545 1_545
O8 CD1 C12 83.06(18) . 1_545
O4 CD1 C12 28.17(17) 1_545 1_545
C6 O1 CD1 118.9(4) . 2_556
C12 O3 CD1 94.6(4) . 1_565
C12 O4 CD1 89.8(4) . 1_565
C14 O5 C15 118.6(5) . .
C6 O2 CD1 105.9(4) . .
CD1 O8 H8A 110.0 . .
CD1 O8 H8B 109.5 . .
H8A O8 H8B 108.9 . .
C4 N1 C4A 117.4(6) . .
C4 N1 CD1 119.1(4) . .
C4A N1 CD1 123.4(4) . .
C22 O7 H7 109.5 . .
C9 C11 C13 120.4(5) . .
C9 C11 C12 119.6(5) . .
C13 C11 C12 119.9(5) . .
C11 C9 C7 119.4(6) . .
C11 C9 H9 120.3 . .
C7 C9 H9 120.3 . .
O5 C14 C13 115.7(6) . .
O5 C14 C8 124.6(6) . .
C13 C14 C8 119.7(6) . .
O3 C12 O4 120.5(5) . .
O3 C12 C11 120.1(6) . .
O4 C12 C11 119.3(6) . .
O3 C12 CD1 58.6(3) . 1_565
O4 C12 CD1 62.0(3) . 1_565
C11 C12 CD1 177.3(4) . 1_565
C4A C5 C2 119.4(6) . .
C4A C5 H5 120.3 . .
C2 C5 H5 120.3 . .
C14 C8 C7 119.8(5) . .
C14 C8 H8 120.1 . .
C7 C8 H8 120.1 . .
C9 C7 C8 120.4(5) . .
C9 C7 C6 120.5(5) . .
C8 C7 C6 119.1(5) . .
O1 C6 O2 121.1(6) . .
O1 C6 C7 120.9(5) . .
O2 C6 C7 118.0(5) . .
C14 C13 C11 120.4(6) . .
C14 C13 H13 119.8 . .
C11 C13 H13 119.8 . .
C5 C2 C3 116.8(6) . .
C5 C2 C1 123.5(6) . .
C3 C2 C1 119.8(6) . .
N1 C4 C3 123.3(6) . .
N1 C4 H4 118.4 . .
C3 C4 H4 118.4 . .
O5 C15 C16 107.3(6) . .
O5 C15 H15A 110.3 . .
C16 C15 H15A 110.3 . .
O5 C15 H15B 110.3 . .
C16 C15 H15B 110.3 . .
H15A C15 H15B 108.5 . .
C18A C21 C16 120.1(7) . .
C18A C21 C22 119.0(7) . .
C16 C21 C22 120.9(6) . .
C4 C3 C2 119.6(6) . .
C4 C3 H3 120.2 . .
C2 C3 H3 120.2 . .
O6 C22 O7 120.1(7) . .
O6 C22 C21 125.2(7) . .
O7 C22 C21 114.2(6) . .
C1 C1 C2 126.0(9) 2_557 .
C1 C1 H1 117.0 2_557 .
C2 C1 H1 117.0 . .
N1 C4A C5 123.4(6) . .
N1 C4A H4A 118.3 . .
C5 C4A H4A 118.3 . .
C17 C16 C21 116.9(7) . .
C17 C16 C15 119.3(7) . .
C21 C16 C15 123.7(7) . .
C21 C18A C19 121.8(8) . .
C21 C18A H18A 119.1 . .
C19 C18A H18A 119.1 . .
C18 C17 C16 122.1(8) . .
C18 C17 H17 119.0 . .
C16 C17 H17 119.0 . .
C18 C19 C18A 118.7(8) . .
C18 C19 H19 120.6 . .
C18A C19 H19 120.6 . .
C19 C18 C17 120.4(8) . .
C19 C18 H18 119.8 . .
C17 C18 H18 119.8 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
CD1 O2 2.259(5) .
CD1 N1 2.303(6) .
CD1 O1 2.358(5) 2_556
CD1 O3 2.363(5) 1_545
CD1 O8 2.404(5) .
CD1 O4 2.435(5) 1_545
CD1 C12 2.759(6) 1_545
O1 C6 1.267(7) .
O1 CD1 2.358(5) 2_556
O3 C12 1.248(8) .
O3 CD1 2.363(5) 1_565
O4 C12 1.303(7) .
O4 CD1 2.436(5) 1_565
O5 C14 1.376(8) .
O5 C15 1.437(8) .
O2 C6 1.277(7) .
O8 H8A 0.8591 .
O8 H8B 0.8588 .
N1 C4 1.322(9) .
N1 C4A 1.338(8) .
O7 C22 1.335(9) .
O7 H7 0.8200 .
C11 C9 1.393(9) .
C11 C13 1.395(9) .
C11 C12 1.503(8) .
O6 C22 1.205(9) .
C9 C7 1.397(8) .
C9 H9 0.9300 .
C14 C13 1.394(9) .
C14 C8 1.396(9) .
C12 CD1 2.759(6) 1_565
C5 C4A 1.379(10) .
C5 C2 1.394(10) .
C5 H5 0.9300 .
C8 C7 1.403(8) .
C8 H8 0.9300 .
C7 C6 1.499(8) .
C13 H13 0.9300 .
C2 C3 1.394(10) .
C2 C1 1.479(9) .
C4 C3 1.386(10) .
C4 H4 0.9300 .
C15 C16 1.497(10) .
C15 H15A 0.9700 .
C15 H15B 0.9700 .
C21 C18A 1.387(10) .
C21 C16 1.416(10) .
C21 C22 1.483(10) .
C3 H3 0.9300 .
C1 C1 1.331(14) 2_557
C1 H1 0.9300 .
C4A H4A 0.9300 .
C16 C17 1.411(11) .
C18A C19 1.402(12) .
C18A H18A 0.9300 .
C17 C18 1.393(13) .
C17 H17 0.9300 .
C19 C18 1.371(14) .
C19 H19 0.9300 .
C18 H18 0.9300 .
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
C13 C11 C9 C7 0.2(9) . .
C12 C11 C9 C7 -178.7(5) . .
C15 O5 C14 C13 178.0(6) . .
C15 O5 C14 C8 -2.7(10) . .
CD1 O3 C12 O4 -3.1(6) 1_565 .
CD1 O3 C12 C11 177.3(5) 1_565 .
CD1 O4 C12 O3 3.0(6) 1_565 .
CD1 O4 C12 C11 -177.4(5) 1_565 .
C9 C11 C12 O3 14.9(9) . .
C13 C11 C12 O3 -164.0(6) . .
C9 C11 C12 O4 -164.7(5) . .
C13 C11 C12 O4 16.4(9) . .
O5 C14 C8 C7 -179.4(6) . .
C13 C14 C8 C7 -0.1(9) . .
C11 C9 C7 C8 0.4(9) . .
C11 C9 C7 C6 -177.8(5) . .
C14 C8 C7 C9 -0.4(9) . .
C14 C8 C7 C6 177.8(5) . .
CD1 O1 C6 O2 -107.9(6) 2_556 .
CD1 O1 C6 C7 71.2(6) 2_556 .
CD1 O2 C6 O1 3.4(7) . .
CD1 O2 C6 C7 -175.7(4) . .
C9 C7 C6 O1 19.6(9) . .
C8 C7 C6 O1 -158.6(6) . .
C9 C7 C6 O2 -161.2(6) . .
C8 C7 C6 O2 20.5(8) . .
O5 C14 C13 C11 -180.0(6) . .
C8 C14 C13 C11 0.7(10) . .
C9 C11 C13 C14 -0.7(10) . .
C12 C11 C13 C14 178.2(6) . .
C4A C5 C2 C3 -1.1(11) . .
C4A C5 C2 C1 177.6(7) . .
C4A N1 C4 C3 -1.5(10) . .
CD1 N1 C4 C3 179.9(6) . .
C14 O5 C15 C16 -175.8(6) . .
N1 C4 C3 C2 0.8(12) . .
C5 C2 C3 C4 0.5(11) . .
C1 C2 C3 C4 -178.2(7) . .
C18A C21 C22 O6 -161.8(9) . .
C16 C21 C22 O6 16.8(12) . .
C18A C21 C22 O7 10.5(10) . .
C16 C21 C22 O7 -170.9(7) . .
C5 C2 C1 C1 -0.6(15) . 2_557
C3 C2 C1 C1 178.0(10) . 2_557
C4 N1 C4A C5 0.9(11) . .
CD1 N1 C4A C5 179.4(5) . .
C2 C5 C4A N1 0.4(11) . .
C18A C21 C16 C17 -0.8(11) . .
C22 C21 C16 C17 -179.4(7) . .
C18A C21 C16 C15 -175.5(7) . .
C22 C21 C16 C15 5.9(11) . .
O5 C15 C16 C17 -101.5(8) . .
O5 C15 C16 C21 73.1(9) . .
C16 C21 C18A C19 -0.1(12) . .
C22 C21 C18A C19 178.6(8) . .
C21 C16 C17 C18 2.0(14) . .
C15 C16 C17 C18 176.9(9) . .
C21 C18A C19 C18 -0.2(15) . .
C18A C19 C18 C17 1.4(18) . .
C16 C17 C18 C19 -2.3(18) . .
