#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:33:33 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179251 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/71/4317143.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_4317143
loop_
_publ_author_name
'Jinwoo Seo'
'Narae Jin'
'Hyungphil Chun'
_publ_contact_author
;
 Prof. Hyungphil Chun
 Department of Applied Chemistry
 College of Science and Technology
 Hanyang University
 1271 Sa-3 dong, Ansan 426-791
 Republic of Korea
;
_publ_contact_author_email       hchun@hanyang.ac.kr
_publ_section_title
;
 Topologies of Metal-Organic Frameworks Based on Pyrimidine-5-carboxylate
 and Unexpected Gas-Sorption Selectivity for CO2
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10833
_journal_page_last               10839
_journal_paper_doi               10.1021/ic1012523
_journal_volume                  49
_journal_year                    2010
_chemical_formula_moiety         '[Cd(pmc)2]'
_chemical_formula_sum            'C10 H6 Cd N4 O4'
_chemical_formula_weight         358.59
_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                 104.492(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.9594(15)
_cell_length_b                   9.1801(17)
_cell_length_c                   15.796(3)
_cell_measurement_temperature    173(2)
_cell_volume                     1117.5(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Materials Studio 4.1'
_computing_publication_material  WORD
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.948
_diffrn_measured_fraction_theta_max 0.948
_diffrn_measurement_device_type  'SMART CCD'
_diffrn_measurement_method       'omega scan'
_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  0.0391
_diffrn_reflns_av_sigmaI/netI    0.0410
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            6434
_diffrn_reflns_theta_full        28.33
_diffrn_reflns_theta_max         28.33
_diffrn_reflns_theta_min         2.59
_exptl_absorpt_coefficient_mu    1.971
_exptl_absorpt_correction_T_max  0.6939
_exptl_absorpt_correction_T_min  0.5711
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.131
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             696
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.960
_refine_diff_density_min         -0.934
_refine_diff_density_rms         0.161
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.257
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     188
_refine_ls_number_reflns         2648
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.257
_refine_ls_R_factor_all          0.0461
_refine_ls_R_factor_gt           0.0390
_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)+(0.0370P)²+2.5352P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0971
_refine_ls_wR_factor_ref         0.0992
_reflns_number_gt                2331
_reflns_number_total             2648
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic1012523_si_001_2.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               4317143
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.42612(3) 0.50563(3) 0.376301(17) 0.01191(11) Uani 1 1 d . . .
N1 N 0.3070(4) 0.3279(4) 0.2639(2) 0.0144(6) Uani 1 1 d . . .
N2 N 0.6278(4) 0.6314(4) 0.3206(2) 0.0149(6) Uani 1 1 d . . .
N3 N 0.7615(6) -0.0730(4) 0.5944(3) 0.0318(9) Uani 1 1 d . . .
N4 N 0.8209(5) -0.0901(4) 0.4531(3) 0.0260(8) Uani 1 1 d . . .
O1 O 0.5089(3) 0.3243(4) 0.5115(2) 0.0234(7) Uani 1 1 d . . .
O2 O 0.6385(4) 0.3306(3) 0.40259(19) 0.0205(6) Uani 1 1 d . . .
O3 O 0.1486(4) 0.5226(3) 0.39105(18) 0.0159(6) Uani 1 1 d . . .
O4 O 0.2032(3) 0.6727(3) 0.29025(19) 0.0186(6) Uani 1 1 d . . .
C1 C 0.6105(5) 0.2700(4) 0.4685(3) 0.0162(8) Uani 1 1 d . . .
C2 C 0.6911(5) 0.1243(4) 0.4946(3) 0.0166(8) Uani 1 1 d . . .
C3 C 0.6934(6) 0.0591(5) 0.5730(3) 0.0240(9) Uani 1 1 d . . .
C4 C 0.8197(6) -0.1408(5) 0.5322(3) 0.0300(11) Uani 1 1 d . . .
C5 C 0.7584(5) 0.0447(5) 0.4356(3) 0.0181(8) Uani 1 1 d . . .
C6 C 0.1028(5) 0.6191(4) 0.3317(2) 0.0133(7) Uani 1 1 d . . .
C7 C -0.0826(5) 0.6687(4) 0.3107(3) 0.0144(7) Uani 1 1 d . . .
C8 C -0.2040(5) 0.5925(4) 0.3420(3) 0.0166(8) Uani 1 1 d . . .
H8 H -0.1680 0.5111 0.3792 0.020 Uiso 1 1 calc R . .
C9 C 0.4149(5) 0.2480(4) 0.2310(2) 0.0149(7) Uani 1 1 d . . .
H9 H 0.5334 0.2765 0.2455 0.018 Uiso 1 1 calc R . .
C10 C 0.1406(5) 0.2859(4) 0.2431(3) 0.0161(8) Uani 1 1 d . . .
H1 H 0.662(7) 0.112(6) 0.625(3) 0.030(13) Uiso 1 1 d . . .
H2 H 0.867(7) -0.236(6) 0.551(3) 0.038(15) Uiso 1 1 d . . .
H3 H 0.754(6) 0.085(5) 0.378(3) 0.017(12) Uiso 1 1 d . . .
H4 H 0.063(6) 0.334(5) 0.268(3) 0.013(11) Uiso 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
_geom_angle_publ_flag
O3 Cd1 O2 135.84(10) . . ?
O3 Cd1 O1 84.97(10) . 3_666 ?
O2 Cd1 O1 108.64(11) . 3_666 ?
O3 Cd1 N2 141.51(11) . . ?
O2 Cd1 N2 82.46(11) . . ?
O1 Cd1 N2 84.94(11) 3_666 . ?
O3 Cd1 N1 84.81(10) . . ?
O2 Cd1 N1 78.27(10) . . ?
O1 Cd1 N1 169.74(10) 3_666 . ?
N2 Cd1 N1 103.78(11) . . ?
O3 Cd1 O4 55.65(9) . . ?
O2 Cd1 O4 157.97(10) . . ?
O1 Cd1 O4 89.70(10) 3_666 . ?
N2 Cd1 O4 87.26(10) . . ?
N1 Cd1 O4 85.38(10) . . ?
O3 Cd1 C6 28.08(10) . . ?
O2 Cd1 C6 158.18(11) . . ?
O1 Cd1 C6 87.45(10) 3_666 . ?
N2 Cd1 C6 114.40(12) . . ?
N1 Cd1 C6 84.02(11) . . ?
O4 Cd1 C6 27.58(10) . . ?
C9 N1 C10 116.2(3) . . ?
C9 N1 Cd1 119.0(2) . . ?
C10 N1 Cd1 123.8(3) . . ?
C9 N2 C8 116.8(3) 2_655 1_655 ?
C9 N2 Cd1 122.3(2) 2_655 . ?
C8 N2 Cd1 120.8(3) 1_655 . ?
C3 N3 C4 115.4(4) . . ?
C4 N4 C5 115.3(4) . . ?
C1 O1 Cd1 128.1(2) . 3_666 ?
C1 O2 Cd1 100.7(2) . . ?
C6 O3 Cd1 94.5(2) . . ?
C6 O4 Cd1 86.2(2) . . ?
O2 C1 O1 122.5(4) . . ?
O2 C1 C2 118.3(4) . . ?
O1 C1 C2 119.1(4) . . ?
C3 C2 C5 117.1(4) . . ?
C3 C2 C1 123.1(4) . . ?
C5 C2 C1 119.7(4) . . ?
N3 C3 C2 122.5(4) . . ?
N4 C4 N3 127.5(4) . . ?
N4 C5 C2 122.2(4) . . ?
O4 C6 O3 123.7(3) . . ?
O4 C6 C7 119.1(3) . . ?
O3 C6 C7 117.2(3) . . ?
O4 C6 Cd1 66.2(2) . . ?
O3 C6 Cd1 57.44(19) . . ?
C7 C6 Cd1 174.3(3) . . ?
C10 C7 C8 117.4(4) 2 . ?
C10 C7 C6 122.2(3) 2 . ?
C8 C7 C6 120.4(3) . . ?
N2 C8 C7 121.2(4) 1_455 . ?
N1 C9 N2 126.1(3) . 2_645 ?
N1 C10 C7 122.4(4) . 2_545 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 O3 2.284(3) . ?
Cd1 O2 2.294(3) . ?
Cd1 O1 2.321(3) 3_666 ?
Cd1 N2 2.321(3) . ?
Cd1 N1 2.423(3) . ?
Cd1 O4 2.478(3) . ?
Cd1 C6 2.701(4) . ?
N1 C9 1.330(5) . ?
N1 C10 1.339(5) . ?
N2 C9 1.337(5) 2_655 ?
N2 C8 1.345(5) 1_655 ?
N3 C3 1.337(6) . ?
N3 C4 1.339(7) . ?
N4 C4 1.336(6) . ?
N4 C5 1.336(5) . ?
O1 C1 1.280(5) . ?
O1 Cd1 2.321(3) 3_666 ?
O2 C1 1.249(5) . ?
O3 C6 1.275(5) . ?
O4 C6 1.253(5) . ?
C1 C2 1.496(5) . ?
C2 C3 1.371(6) . ?
C2 C5 1.392(6) . ?
C6 C7 1.500(5) . ?
C7 C10 1.377(6) 2 ?
C7 C8 1.381(5) . ?
C8 N2 1.345(5) 1_455 ?
C9 N2 1.337(5) 2_645 ?
C10 C7 1.377(6) 2_545 ?
