#------------------------------------------------------------------------------
#$Date: 2016-03-26 20:10:59 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180469 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/38/7213835.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_7213835
loop_
_publ_author_name
'Gao, Song'
'Fan, Rui-Qing'
'Qiang, Liang-Sheng'
'Wang, Ping'
'Chen, Shuo'
'Wang, Xin-Ming'
'Yang, Yu-Lin'
_publ_section_title
;
 Effects of solvents and temperature on the luminescence properties of
 Cd-isonicotinic acid frameworks based on mono-, bi-, and trinuclear
 cluster units
;
_journal_issue                   6
_journal_name_full               CrystEngComm
_journal_page_first              1113
_journal_paper_doi               10.1039/c3ce42216j
_journal_volume                  16
_journal_year                    2014
_chemical_formula_sum            'C12 H12 Cd N2 O6'
_chemical_formula_weight         392.65
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 101.99(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.860(2)
_cell_length_b                   13.113(3)
_cell_length_c                   11.650(2)
_cell_measurement_reflns_used    3383
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.11
_cell_volume                     1473.4(5)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_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      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker Smart APEX 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  0.0304
_diffrn_reflns_av_sigmaI/netI    0.0262
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            14099
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.11
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.509
_exptl_absorpt_correction_T_max  0.797
_exptl_absorpt_correction_T_min  0.729
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.770
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             776
_exptl_crystal_size_max          0.61
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         4.668
_refine_diff_density_min         -2.170
_refine_diff_density_rms         0.302
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         3365
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.1051
_refine_ls_R_factor_gt           0.1022
_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)+(0.0000P)²+115.8665P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2763
_refine_ls_wR_factor_ref         0.2771
_reflns_number_gt                3076
_reflns_number_total             3383
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce42216j.txt
_cod_data_source_block           g
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/current/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7213835
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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 0.74328(10) 0.49531(7) 0.50598(8) 0.0221(3) Uani 1 1 d .
O1 O 0.5837(11) 0.3795(8) 0.4126(10) 0.035(2) Uani 1 1 d .
O2 O 0.3808(12) 0.4562(8) 0.3527(10) 0.034(2) Uani 1 1 d .
O3 O 0.9036(11) 0.6078(8) 0.6058(10) 0.035(2) Uani 1 1 d .
O4 O 0.8821(11) 0.4536(8) 0.3728(9) 0.031(2) Uani 1 1 d .
N1 N 0.3317(12) 0.1324(9) 0.1216(10) 0.026(2) Uani 1 1 d U
N2 N 0.8254(12) 0.3577(9) 0.6213(10) 0.026(2) Uani 1 1 d U
C1 C 0.4184(13) 0.2960(11) 0.2712(12) 0.023(3) Uani 1 1 d .
C2 C 0.3537(18) 0.3117(12) 0.1538(14) 0.035(3) Uani 1 1 d .
H2 H 0.3368 0.3775 0.1245 0.042 Uiso 1 1 calc R
C3 C 0.3152(18) 0.2284(13) 0.0815(14) 0.037(4) Uani 1 1 d .
H3 H 0.2766 0.2394 0.0026 0.045 Uiso 1 1 calc R
C4 C 0.3934(18) 0.1163(12) 0.2323(14) 0.036(3) Uani 1 1 d .
H4 H 0.4055 0.0495 0.2592 0.044 Uiso 1 1 calc R
C5 C 0.4412(18) 0.1963(12) 0.3107(14) 0.037(4) Uani 1 1 d .
H5 H 0.4872 0.1827 0.3873 0.045 Uiso 1 1 calc R
C6 C 0.4633(13) 0.3848(10) 0.3537(11) 0.021(2) Uani 1 1 d U
C7 C 0.9193(14) 0.1953(10) 0.7688(12) 0.023(3) Uani 1 1 d .
C8 C 0.7790(17) 0.2155(15) 0.737(2) 0.055(6) Uani 1 1 d .
H8 H 0.7142 0.1754 0.7638 0.066 Uiso 1 1 calc R
C9 C 0.7390(17) 0.2984(16) 0.664(2) 0.056(6) Uani 1 1 d .
H9 H 0.6448 0.3133 0.6431 0.067 Uiso 1 1 calc R
C10 C 0.9603(16) 0.3317(12) 0.6454(15) 0.035(3) Uani 1 1 d .
H10 H 1.0211 0.3672 0.6088 0.041 Uiso 1 1 calc R
C11 C 1.0117(15) 0.2541(12) 0.7226(14) 0.033(3) Uani 1 1 d .
H11 H 1.1065 0.2416 0.7430 0.039 Uiso 1 1 calc R
C12 C 1.0304(14) 0.6092(10) 0.6471(11) 0.022(3) Uani 1 1 d U
O1W O 0.915(7) 0.034(4) 0.471(8) 0.41(5) Uani 1 1 d .
H12A H 0.8596 -0.0160 0.4676 0.613 Uiso 1 1 d R
H12B H 0.8869 0.0734 0.4127 0.613 Uiso 1 1 d R
O2W O 0.296(14) 0.993(6) 0.454(5) 0.58(9) Uani 1 1 d .
H13A H 0.3373 1.0275 0.4102 0.868 Uiso 1 1 d R
H13B H 0.3311 1.0064 0.5258 0.868 Uiso 1 1 d 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'
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 O3 177.9(4) . .
O1 Cd1 N2 83.2(4) . .
O3 Cd1 N2 95.0(4) . .
O1 Cd1 O2 96.1(4) . 3_666
O3 Cd1 O2 82.8(4) . 3_666
N2 Cd1 O2 88.5(4) . 3_666
O1 Cd1 O4 88.2(4) . .
O3 Cd1 O4 92.9(4) . .
N2 Cd1 O4 91.2(4) . .
O2 Cd1 O4 175.6(4) 3_666 .
O1 Cd1 N1 96.4(4) . 2_655
O3 Cd1 N1 85.5(4) . 2_655
N2 Cd1 N1 176.0(4) . 2_655
O2 Cd1 N1 95.5(4) 3_666 2_655
O4 Cd1 N1 84.8(4) . 2_655
C6 O1 Cd1 135.0(10) . .
C6 O2 Cd1 129.7(10) . 3_666
C12 O3 Cd1 137.5(10) . .
C12 O4 Cd1 143.1(9) 3_766 .
C4 N1 C3 119.1(13) . .
C4 N1 Cd1 121.0(10) . 2_645
C3 N1 Cd1 119.9(10) . 2_645
C9 N2 C10 117.3(13) . .
C9 N2 Cd1 120.3(10) . .
C10 N2 Cd1 122.4(10) . .
C5 C1 C2 118.1(13) . .
C5 C1 C6 120.5(12) . .
C2 C1 C6 121.4(13) . .
C3 C2 C1 119.4(14) . .
C3 C2 H2 120.3 . .
C1 C2 H2 120.3 . .
N1 C3 C2 122.1(14) . .
N1 C3 H3 119.0 . .
C2 C3 H3 119.0 . .
N1 C4 C5 122.6(15) . .
N1 C4 H4 118.7 . .
C5 C4 H4 118.7 . .
C1 C5 C4 118.5(14) . .
C1 C5 H5 120.8 . .
C4 C5 H5 120.8 . .
O2 C6 O1 126.7(13) . .
O2 C6 C1 118.0(12) . .
O1 C6 C1 115.2(12) . .
C8 C7 C11 119.5(13) . .
C8 C7 C12 119.5(12) . 2_746
C11 C7 C12 121.0(12) . 2_746
C7 C8 C9 117.1(15) . .
C7 C8 H8 121.4 . .
C9 C8 H8 121.4 . .
N2 C9 C8 124.5(15) . .
N2 C9 H9 117.7 . .
C8 C9 H9 117.7 . .
N2 C10 C11 122.4(14) . .
N2 C10 H10 118.8 . .
C11 C10 H10 118.8 . .
C10 C11 C7 118.7(13) . .
C10 C11 H11 120.6 . .
C7 C11 H11 120.6 . .
O3 C12 O4 126.6(13) . 3_766
O3 C12 C7 115.5(12) . 2_756
O4 C12 C7 117.8(12) 3_766 2_756
H12A O1W H12B 109.5 . .
H13A O2W H13B 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O1 2.292(10) .
Cd1 O3 2.294(10) .
Cd1 N2 2.295(12) .
Cd1 O2 2.334(10) 3_666
Cd1 O4 2.337(10) .
Cd1 N1 2.352(12) 2_655
O1 C6 1.244(16) .
O2 C6 1.239(17) .
O2 Cd1 2.334(10) 3_666
O3 C12 1.242(17) .
O4 C12 1.249(17) 3_766
N1 C4 1.32(2) .
N1 C3 1.34(2) .
N1 Cd1 2.352(12) 2_645
N2 C9 1.32(2) .
N2 C10 1.344(18) .
C1 C5 1.39(2) .
C1 C2 1.40(2) .
C1 C6 1.516(18) .
C2 C3 1.38(2) .
C2 H2 0.9300 .
C3 H3 0.9300 .
C4 C5 1.41(2) .
C4 H4 0.9300 .
C5 H5 0.9300 .
C7 C8 1.38(2) .
C7 C11 1.385(18) .
C7 C12 1.510(18) 2_746
C8 C9 1.39(2) .
C8 H8 0.9300 .
C9 H9 0.9300 .
C10 C11 1.382(19) .
C10 H10 0.9300 .
C11 H11 0.9300 .
C12 O4 1.249(17) 3_766
C12 C7 1.510(18) 2_756
O1W H12A 0.8500 .
O1W H12B 0.8500 .
O2W H13A 0.8500 .
O2W H13B 0.8500 .
