#------------------------------------------------------------------------------
#$Date: 2019-11-24 00:49:48 +0200 (Sun, 24 Nov 2019) $
#$Revision: 235843 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/97/4349798.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_4349798
loop_
_publ_author_name
'Lin, Xiao-Yan'
'Zhao, Li-Ming'
'Wang, Dao-Hua'
'Wang, Yu-Kang'
'Li, Min'
'Li, Hao-Hong'
'Chen, Zhi-Rong'
_publ_section_title
;
 Structural diversities of squarate-based complexes: photocurrent
 responses and thermochromic behaviours enchanced by viologens
;
_journal_issue                   1
_journal_name_full               'Inorganic Chemistry Frontiers'
_journal_page_first              189
_journal_paper_doi               10.1039/C7QI00672A
_journal_volume                  5
_journal_year                    2018
_chemical_formula_moiety         C9
_chemical_formula_sum            'C9 H4 Cd N O7'
_chemical_formula_weight         350.54
_space_group_IT_number           58
_space_group_name_Hall           '-P 2 2n'
_space_group_name_H-M_alt        'P n n m'
_symmetry_space_group_name_Hall  '-P 2 2n'
_symmetry_space_group_name_H-M   'P n n m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-01-15 deposited with the CCDC.
2017-11-15 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.1360(16)
_cell_length_b                   8.2328(11)
_cell_length_c                   10.9375(15)
_cell_measurement_temperature    293(2)
_cell_volume                     1092.8(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0186
_diffrn_reflns_av_sigmaI/netI    0.0193
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            3714
_diffrn_reflns_theta_full        25.08
_diffrn_reflns_theta_max         25.08
_diffrn_reflns_theta_min         2.51
_exptl_absorpt_coefficient_mu    2.025
_exptl_crystal_density_diffrn    2.131
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             676.0
_refine_diff_density_max         0.739
_refine_diff_density_min         -0.467
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.447
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     93
_refine_ls_number_reflns         1028
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      2.447
_refine_ls_R_factor_all          0.0318
_refine_ls_R_factor_gt           0.0257
_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)+(0.0100P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0640
_refine_ls_wR_factor_ref         0.0650
_reflns_number_gt                862
_reflns_number_total             1034
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7qi00672a2.cif
_cod_data_source_block           pnn2
_cod_original_sg_symbol_Hall     -P22n
_cod_original_sg_symbol_H-M      Pnnm
_cod_database_code               4349798
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'x+1/2, -y+1/2, -z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, y, -z'
'-x-1/2, y-1/2, z-1/2'
'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 0.5000 0.5000 0.32544(3) 0.02312(15) Uani 1 2 d S
O1 O 0.5773(2) 0.2532(2) 0.3115(2) 0.0350(7) Uani 1 1 d .
O2 O 0.32772(18) 0.1092(3) 0.3020(2) 0.0343(7) Uani 1 1 d .
O3 O 0.3966(3) 0.4422(4) 0.5000 0.0323(9) Uani 1 2 d S
O4 O 0.64661(19) 0.5840(3) 0.2107(2) 0.0321(6) Uani 1 1 d .
N1 N 0.2861(3) 0.4591(5) 0.5000 0.0270(10) Uani 1 2 d S
C1 C 0.5331(3) 0.1145(4) 0.3117(3) 0.0233(8) Uani 1 1 d .
C2 C 0.4214(3) 0.0503(4) 0.3090(3) 0.0235(8) Uani 1 1 d .
C3 C 0.2239(4) 0.3257(6) 0.5000 0.0344(13) Uani 1 2 d S
H3 H 0.2567 0.2236 0.5000 0.041 Uiso 1 2 calc SR
C4 C 0.1114(4) 0.3395(6) 0.5000 0.0364(14) Uani 1 2 d S
H4 H 0.0683 0.2461 0.5000 0.044 Uiso 1 2 calc SR
C5 C 0.0604(4) 0.4912(5) 0.5000 0.0256(11) Uani 1 2 d S
C6 C 0.1297(4) 0.6253(6) 0.5000 0.0328(13) Uani 1 2 d S
H6 H 0.0995 0.7291 0.5000 0.039 Uiso 1 2 calc SR
C7 C 0.2419(4) 0.6070(6) 0.5000 0.0341(13) Uani 1 2 d S
H7 H 0.2873 0.6981 0.5000 0.041 Uiso 1 2 calc SR
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
O1 Cd1 O1 172.21(13) . 2_665
O1 Cd1 O4 90.81(8) . 2_665
O1 Cd1 O4 84.91(8) 2_665 2_665
O1 Cd1 O4 84.91(8) . .
O1 Cd1 O4 90.81(8) 2_665 .
O4 Cd1 O4 113.35(13) 2_665 .
O1 Cd1 O3 90.89(11) . 5_666
O1 Cd1 O3 95.48(11) 2_665 5_666
O4 Cd1 O3 158.43(9) 2_665 5_666
O4 Cd1 O3 88.22(9) . 5_666
O1 Cd1 O3 95.48(11) . .
O1 Cd1 O3 90.89(11) 2_665 .
O4 Cd1 O3 88.22(9) 2_665 .
O4 Cd1 O3 158.43(9) . .
O3 Cd1 O3 70.21(13) 5_666 .
C1 O1 Cd1 129.9(2) . .
N1 O3 Cd1 120.92(10) . 5_666
N1 O3 Cd1 120.92(10) . .
Cd1 O3 Cd1 109.79(13) 5_666 .
C7 N1 C3 121.7(4) . .
C7 N1 O3 119.7(4) . .
C3 N1 O3 118.6(4) . .
O1 C1 C2 136.5(3) . .
O1 C1 C2 132.6(3) . 2_655
C2 C1 C2 90.9(3) . 2_655
O2 C2 C1 135.6(3) . .
O2 C2 C1 135.3(3) . 2_655
C1 C2 C1 89.1(3) . 2_655
N1 C3 C4 119.7(5) . .
N1 C3 H3 120.1 . .
C4 C3 H3 120.1 . .
C3 C4 C5 121.1(5) . .
C3 C4 H4 119.5 . .
C5 C4 H4 119.5 . .
C6 C5 C4 116.4(5) . .
C6 C5 C5 121.7(5) . 5_566
C4 C5 C5 121.9(5) . 5_566
C7 C6 C5 121.0(5) . .
C7 C6 H6 119.5 . .
C5 C6 H6 119.5 . .
N1 C7 C6 120.1(5) . .
N1 C7 H7 120.0 . .
C6 C7 H7 120.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O1 2.243(2) .
Cd1 O1 2.243(2) 2_665
Cd1 O4 2.285(2) 2_665
Cd1 O4 2.285(2) .
Cd1 O3 2.3338(19) 5_666
Cd1 O3 2.3338(19) .
O1 C1 1.262(4) .
O2 C2 1.238(4) .
O3 N1 1.348(5) .
O3 Cd1 2.3338(19) 5_666
N1 C7 1.331(6) .
N1 C3 1.333(6) .
C1 C2 1.455(5) .
C1 C2 1.465(5) 2_655
C2 C1 1.465(5) 2_655
C3 C4 1.371(7) .
C3 H3 0.9300 .
C4 C5 1.394(7) .
C4 H4 0.9300 .
C5 C6 1.387(6) .
C5 C5 1.474(10) 5_566
C6 C7 1.371(7) .
C6 H6 0.9300 .
C7 H7 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
O1 Cd1 O1 C1 -93.4(3) 2_665 .
O4 Cd1 O1 C1 -36.9(3) 2_665 .
O4 Cd1 O1 C1 -150.2(3) . .
O3 Cd1 O1 C1 121.6(3) 5_666 .
O3 Cd1 O1 C1 51.4(3) . .
O1 Cd1 O3 N1 -122.6(3) . .
O1 Cd1 O3 N1 52.9(3) 2_665 .
O4 Cd1 O3 N1 -32.0(3) 2_665 .
O4 Cd1 O3 N1 147.4(3) . .
O3 Cd1 O3 N1 148.4(4) 5_666 .
O1 Cd1 O3 Cd1 88.98(14) . 5_666
O1 Cd1 O3 Cd1 -95.50(14) 2_665 5_666
O4 Cd1 O3 Cd1 179.62(14) 2_665 5_666
O4 Cd1 O3 Cd1 -1.0(4) . 5_666
O3 Cd1 O3 Cd1 0.0 5_666 5_666
Cd1 O3 N1 C7 72.5(2) 5_666 .
Cd1 O3 N1 C7 -72.5(2) . .
Cd1 O3 N1 C3 -107.5(2) 5_666 .
Cd1 O3 N1 C3 107.5(2) . .
Cd1 O1 C1 C2 6.9(6) . .
Cd1 O1 C1 C2 -176.5(3) . 2_655
O1 C1 C2 O2 2.6(7) . .
C2 C1 C2 O2 -175.0(3) 2_655 .
O1 C1 C2 C1 179.8(3) . 2_655
C2 C1 C2 C1 2.3(4) 2_655 2_655
C7 N1 C3 C4 0.0 . .
O3 N1 C3 C4 180.0 . .
N1 C3 C4 C5 0.0 . .
C3 C4 C5 C6 0.0 . .
C3 C4 C5 C5 180.0 . 5_566
C4 C5 C6 C7 0.0 . .
C5 C5 C6 C7 180.0 5_566 .
C3 N1 C7 C6 0.0 . .
O3 N1 C7 C6 180.0 . .
C5 C6 C7 N1 0.0 . .
