#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/03/7220389.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_7220389
loop_
_publ_author_name
'Yin, Wen-Xia'
'Liu, Yi-Ting'
'Ding, Yu-Jia'
'Lin, Qiang'
'Lin, Xiao-Ming'
'Wu, Chun-Lei'
'Yao, Xiang-Dong'
'Cai, Yue-Peng'
_publ_section_title
;
 Construction of variable dimensional cadmium(ii) coordination polymers
 from pyridine-2,3-dicarboxylic acid
;
_journal_issue                   19
_journal_name_full               CrystEngComm
_journal_page_first              3619
_journal_paper_doi               10.1039/C5CE00378D
_journal_volume                  17
_journal_year                    2015
_chemical_formula_sum            'C7 H8 Cd N O7'
_chemical_formula_weight         330.54
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2014-02-18 deposited with the CCDC.
2015-03-26 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 110.1920(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   21.032(2)
_cell_length_b                   7.9734(8)
_cell_length_c                   12.5404(13)
_cell_measurement_reflns_used    4262
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.37
_cell_measurement_theta_min      2.76
_cell_volume                     1973.7(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω 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  0.0199
_diffrn_reflns_av_sigmaI/netI    0.0215
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            4888
_diffrn_reflns_theta_full        25.18
_diffrn_reflns_theta_max         25.18
_diffrn_reflns_theta_min         2.06
_exptl_absorpt_coefficient_mu    2.234
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.225
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1288
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.513
_refine_diff_density_min         -0.556
_refine_diff_density_rms         0.076
_refine_ls_extinction_coef       0.00236(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.982
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     148
_refine_ls_number_reflns         1783
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.982
_refine_ls_R_factor_all          0.0223
_refine_ls_R_factor_gt           0.0209
_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)+(0.0274P)²+5.7363P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0534
_refine_ls_wR_factor_ref         0.0543
_reflns_number_gt                1683
_reflns_number_total             1783
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ce00378d2.cif
_cod_data_source_block           compd2
_cod_depositor_comments
'Adding full bibliography for 7220388--7220391.cif.'
_cod_original_cell_volume        1973.7(4)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7220389
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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 0.340021(10) 0.11034(2) 0.720920(17) 0.02761(11) Uani 1 1 d .
O2 O 0.43078(12) 0.2934(3) 0.8170(2) 0.0445(6) Uani 1 1 d .
O1 O 0.33072(11) 0.4028(2) 0.72915(19) 0.0366(5) Uani 1 1 d .
C1 C 0.39331(15) 0.4177(3) 0.7852(2) 0.0288(6) Uani 1 1 d .
O3 O 0.25590(12) -0.1067(3) 0.6043(2) 0.0441(6) Uani 1 1 d .
O4 O 0.22426(12) 0.1494(3) 0.5971(2) 0.0471(6) Uani 1 1 d .
N2 N 0.20961(13) 0.0004(4) 0.5659(2) 0.0368(6) Uani 1 1 d .
C2 C 0.42337(15) 0.5894(3) 0.8145(2) 0.0275(6) Uani 1 1 d .
C5 C 0.47347(15) 0.9068(4) 0.8596(3) 0.0310(6) Uani 1 1 d .
H6 H 0.4907 1.0150 0.8751 0.037 Uiso 1 1 calc R
C6 C 0.38397(14) 0.7301(3) 0.7743(3) 0.0294(6) Uani 1 1 d .
H7 H 0.3386 0.7149 0.7306 0.035 Uiso 1 1 calc R
C3 C 0.49104(16) 0.6123(3) 0.8798(3) 0.0307(6) Uani 1 1 d .
H4 H 0.5192 0.5204 0.9072 0.037 Uiso 1 1 calc R
C4 C 0.51599(15) 0.7738(4) 0.9035(2) 0.0334(7) Uani 1 1 d .
H5 H 0.5609 0.7921 0.9485 0.040 Uiso 1 1 calc R
N1 N 0.40765(12) 0.8868(3) 0.7949(2) 0.0282(5) Uani 1 1 d .
O5 O 0.29007(11) 0.0702(3) 0.86376(18) 0.0347(5) Uani 1 1 d .
H5A H 0.2824 0.1664 0.8889 0.052 Uiso 1 1 d R
H5B H 0.3171 0.0134 0.9201 0.052 Uiso 1 1 d R
O6 O 0.37063(13) 0.1249(3) 0.5588(2) 0.0445(6) Uani 1 1 d .
H6A H 0.4139 0.1262 0.5778 0.067 Uiso 1 1 d R
H6B H 0.3544 0.2148 0.5220 0.067 Uiso 1 1 d R
O7 O 0.15320(12) -0.0371(4) 0.5022(2) 0.0652(8) 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'
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
N1 Cd1 O6 94.16(9) 1_545 .
N1 Cd1 O1 144.38(8) 1_545 .
O6 Cd1 O1 92.35(8) . .
N1 Cd1 O2 89.69(8) 1_545 .
O6 Cd1 O2 89.77(9) . .
O1 Cd1 O2 55.33(7) . .
N1 Cd1 O5 87.94(8) 1_545 .
O6 Cd1 O5 169.29(8) . .
O1 Cd1 O5 92.02(8) . .
O2 Cd1 O5 100.75(8) . .
N1 Cd1 O4 135.66(8) 1_545 .
O6 Cd1 O4 87.34(9) . .
O1 Cd1 O4 79.57(8) . .
O2 Cd1 O4 134.65(8) . .
O5 Cd1 O4 83.84(8) . .
N1 Cd1 O3 85.08(8) 1_545 .
O6 Cd1 O3 83.09(9) . .
O1 Cd1 O3 130.50(7) . .
O2 Cd1 O3 170.81(8) . .
O5 Cd1 O3 86.64(8) . .
O4 Cd1 O3 51.05(8) . .
C1 O2 Cd1 91.03(19) . .
C1 O1 Cd1 91.81(17) . .
O2 C1 O1 121.7(3) . .
O2 C1 C2 118.8(3) . .
O1 C1 C2 119.5(2) . .
N2 O3 Cd1 92.92(17) . .
N2 O4 Cd1 99.36(17) . .
O7 N2 O4 121.0(3) . .
O7 N2 O3 122.3(3) . .
O4 N2 O3 116.7(3) . .
C6 C2 C3 118.2(3) . .
C6 C2 C1 120.2(3) . .
C3 C2 C1 121.6(3) . .
N1 C5 C4 122.7(3) . .
N1 C6 C2 123.5(3) . .
C4 C3 C2 119.0(3) . .
C5 C4 C3 119.1(3) . .
C6 N1 C5 117.5(2) . .
C6 N1 Cd1 121.06(19) . 1_565
C5 N1 Cd1 121.40(17) . 1_565
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 N1 2.269(2) 1_545
Cd1 O6 2.337(2) .
Cd1 O1 2.345(2) .
Cd1 O2 2.374(2) .
Cd1 O5 2.390(2) .
Cd1 O4 2.414(2) .
Cd1 O3 2.545(2) .
O2 C1 1.243(4) .
O1 C1 1.266(4) .
C1 C2 1.499(4) .
O3 N2 1.259(3) .
O4 N2 1.256(4) .
N2 O7 1.217(3) .
C2 C6 1.382(4) .
C2 C3 1.387(4) .
C5 N1 1.351(4) .
C5 C4 1.373(4) .
C6 N1 1.337(3) .
C3 C4 1.384(4) .
N1 Cd1 2.269(2) 1_565
