#------------------------------------------------------------------------------
#$Date: 2016-02-20 00:18:51 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176760 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/86/2018629.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2018629
loop_
_publ_author_name
'Ye, Jun-Wei'
'Zhao, Li-Mei'
'Li, Wei'
'Ning, Gui-Ling'
_publ_section_title
;
 A new two-dimensional cadmium metal--organic framework:
 poly[bis(4,7-diphenyl-1,10-phenanthroline)(μ₃-5-nitroisophthalato)cadmium(II)]
;
_journal_coeditor_code           FG3267
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m306
_journal_page_last               m308
_journal_paper_doi               10.1107/S0108270112040966
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Cd (C8 H3 N O6) (C24 H16 N2)]'
_chemical_formula_moiety         'C32 H19 Cd N3 O6'
_chemical_formula_sum            'C32 H19 Cd N3 O6'
_chemical_formula_weight         653.91
_chemical_name_systematic
;
poly[bis(4,7-diphenyl-1,10-phenanthroline)(μ₃-5-
nitroisophthalato)cadmium(II)]
;
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 95.41(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.649(2)
_cell_length_b                   12.702(3)
_cell_length_c                   17.720(3)
_cell_measurement_reflns_used    5857
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.03
_cell_volume                     2610.3(9)
_computing_cell_refinement       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_collection       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_reduction        'RAPID-AUTO (Rigaku, 1998)'
_computing_molecular_graphics    'XP in SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       ω
_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  0.0404
_diffrn_reflns_av_sigmaI/netI    0.0327
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            24740
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.03
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.891
_exptl_absorpt_correction_T_max  0.8655
_exptl_absorpt_correction_T_min  0.8483
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.664
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1312
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.471
_refine_diff_density_min         -0.453
_refine_ls_extinction_coef       0
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         5857
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0441
_refine_ls_R_factor_gt           0.0324
_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)+(0.0381P)²+2.2863P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0748
_refine_ls_wR_factor_ref         0.0795
_reflns_number_gt                4838
_reflns_number_total             5857
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            fg3267.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2018629
_cod_database_fobs_code          2018629
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_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_symmetry_multiplicity
Cd Cd1 0.148651(15) 0.084141(15) -0.006270(10) 0.02249(7) Uani d . 1 1
O O1 0.0432(2) 0.2159(2) -0.05515(12) 0.0457(6) Uani d . 1 1
O O2 0.16365(19) 0.18151(19) -0.14065(13) 0.0419(5) Uani d . 1 1
O O3 0.1001(2) 0.3884(2) -0.38791(12) 0.0488(6) Uani d . 1 1
O O4 -0.0744(2) 0.4553(2) -0.41600(12) 0.0518(7) Uani d . 1 1
O O5 -0.2578(4) 0.5788(4) -0.1894(2) 0.129(2) Uani d . 1 1
O O6 -0.2340(3) 0.4936(2) -0.08812(16) 0.0699(9) Uani d . 1 1
N N1 -0.2109(2) 0.5114(2) -0.15181(16) 0.0438(7) Uani d . 1 1
N N2 0.32942(18) 0.15943(18) 0.02530(12) 0.0239(5) Uani d . 1 1
N N3 0.27478(18) -0.04421(18) 0.04684(12) 0.0240(5) Uani d . 1 1
C C1 0.0202(2) 0.3138(2) -0.16833(15) 0.0247(5) Uani d . 1 1
C C2 0.0421(2) 0.3283(2) -0.24369(15) 0.0260(6) Uani d . 1 1
H H2A 0.0996 0.2891 -0.2635 0.031 Uiso calc R 1 1
C C3 -0.0208(2) 0.4005(2) -0.28966(14) 0.0247(6) Uani d . 1 1
C C4 -0.1051(2) 0.4607(2) -0.26012(15) 0.0286(6) Uani d . 1 1
H H4A -0.1481 0.5094 -0.2901 0.034 Uiso calc R 1 1
C C5 -0.1237(2) 0.4466(2) -0.18479(16) 0.0285(6) Uani d . 1 1
C C6 -0.0634(2) 0.3743(2) -0.13866(15) 0.0274(6) Uani d . 1 1
H H6A -0.0787 0.3662 -0.0884 0.033 Uiso calc R 1 1
C C7 0.0820(2) 0.2307(2) -0.11895(15) 0.0285(6) Uani d . 1 1
C C8 0.0039(3) 0.4166(2) -0.37151(15) 0.0313(6) Uani d . 1 1
C C9 0.3531(2) 0.2607(2) 0.01753(16) 0.0314(6) Uani d . 1 1
H H9A 0.2969 0.3039 -0.0070 0.038 Uiso calc R 1 1
C C10 0.4586(3) 0.3053(2) 0.04457(17) 0.0333(6) Uani d . 1 1
H H10A 0.4707 0.3771 0.0388 0.040 Uiso calc R 1 1
C C11 0.5444(2) 0.2439(2) 0.07952(14) 0.0256(5) Uani d . 1 1
C C12 0.5229(2) 0.1341(2) 0.08641(14) 0.0229(5) Uani d . 1 1
C C13 0.6076(2) 0.0599(2) 0.11655(15) 0.0251(6) Uani d . 1 1
H H13A 0.6829 0.0825 0.1290 0.030 Uiso calc R 1 1
C C14 0.5806(2) -0.0422(2) 0.12734(15) 0.0244(5) Uani d . 1 1
H H14A 0.6379 -0.0883 0.1468 0.029 Uiso calc R 1 1
C C15 0.4653(2) -0.0809(2) 0.10943(14) 0.0223(5) Uani d . 1 1
C C16 0.4296(2) -0.1856(2) 0.12536(14) 0.0239(5) Uani d . 1 1
C C17 0.3185(2) -0.2136(2) 0.09956(17) 0.0306(6) Uani d . 1 1
H H17A 0.2924 -0.2811 0.1089 0.037 Uiso calc R 1 1
C C18 0.2445(2) -0.1424(2) 0.05964(16) 0.0299(6) Uani d . 1 1
H H18A 0.1712 -0.1648 0.0413 0.036 Uiso calc R 1 1
C C19 0.4126(2) 0.0970(2) 0.06035(13) 0.0206(5) Uani d . 1 1
C C20 0.3833(2) -0.0128(2) 0.07203(13) 0.0210(5) Uani d . 1 1
C C21 0.6550(2) 0.2933(2) 0.11046(16) 0.0276(6) Uani d . 1 1
C C22 0.7119(3) 0.3626(3) 0.06649(18) 0.0406(8) Uani d . 1 1
H H22A 0.6827 0.3762 0.0168 0.049 Uiso calc R 1 1
C C23 0.8125(3) 0.4117(3) 0.0964(2) 0.0553(10) Uani d . 1 1
H H23A 0.8513 0.4570 0.0664 0.066 Uiso calc R 1 1
C C24 0.8551(3) 0.3935(3) 0.1704(2) 0.0545(10) Uani d . 1 1
H H24A 0.9228 0.4263 0.1901 0.065 Uiso calc R 1 1
C C25 0.7978(3) 0.3272(3) 0.21499(19) 0.0416(8) Uani d . 1 1
H H25A 0.8258 0.3164 0.2653 0.050 Uiso calc R 1 1
C C26 0.6989(2) 0.2764(2) 0.18587(16) 0.0313(6) Uani d . 1 1
H H26A 0.6612 0.2308 0.2163 0.038 Uiso calc R 1 1
C C27 0.5054(2) -0.2633(2) 0.16826(15) 0.0262(6) Uani d . 1 1
C C28 0.5751(2) -0.2342(2) 0.23317(15) 0.0298(6) Uani d . 1 1
H H28A 0.5741 -0.1651 0.2506 0.036 Uiso calc R 1 1
C C29 0.6459(3) -0.3080(3) 0.27183(17) 0.0366(7) Uani d . 1 1
H H29A 0.6930 -0.2877 0.3147 0.044 Uiso calc R 1 1
C C30 0.6474(3) -0.4103(3) 0.24785(19) 0.0432(8) Uani d . 1 1
H H30A 0.6964 -0.4588 0.2736 0.052 Uiso calc R 1 1
C C31 0.5760(3) -0.4410(3) 0.1854(2) 0.0472(9) Uani d . 1 1
H H31A 0.5752 -0.5109 0.1699 0.057 Uiso calc R 1 1
C C32 0.5054(3) -0.3684(2) 0.14545(17) 0.0365(7) Uani d . 1 1
H H32A 0.4578 -0.3898 0.1032 0.044 Uiso calc R 1 1
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
O1 Cd1 O3 . 4_566 93.94(9)
O1 Cd1 O4 . 2_544 98.23(10)
O3 Cd1 O4 4_566 2_544 124.43(9)
O1 Cd1 N2 . . 103.89(9)
O3 Cd1 N2 4_566 . 90.77(9)
O4 Cd1 N2 2_544 . 136.79(9)
O1 Cd1 N3 . . 174.60(9)
O3 Cd1 N3 4_566 . 86.36(8)
O4 Cd1 N3 2_544 . 86.00(9)
N2 Cd1 N3 . . 70.71(8)
O1 Cd1 O2 . . 52.15(7)
O3 Cd1 O2 4_566 . 142.44(9)
O4 Cd1 O2 2_544 . 81.20(8)
N2 Cd1 O2 . . 83.79(8)
N3 Cd1 O2 . . 125.77(7)
O1 Cd1 C7 . . 26.34(8)
O3 Cd1 C7 4_566 . 119.12(9)
O4 Cd1 C7 2_544 . 88.98(9)
N2 Cd1 C7 . . 94.71(8)
N3 Cd1 C7 . . 151.45(8)
O2 Cd1 C7 . . 25.83(7)
C7 O1 Cd1 . . 103.33(18)
C7 O2 Cd1 . . 80.86(16)
C8 O3 Cd1 . 4_565 119.1(2)
C8 O4 Cd1 . 2_554 152.3(2)
O5 N1 O6 . . 121.9(3)
O5 N1 C5 . . 118.7(3)
O6 N1 C5 . . 119.4(3)
C9 N2 C19 . . 117.9(2)
C9 N2 Cd1 . . 124.39(18)
C19 N2 Cd1 . . 117.37(17)
C18 N3 C20 . . 118.4(2)
C18 N3 Cd1 . . 124.11(17)
C20 N3 Cd1 . . 117.24(18)
C6 C1 C2 . . 119.2(2)
C6 C1 C7 . . 118.8(2)
C2 C1 C7 . . 121.9(2)
C3 C2 C1 . . 121.0(3)
C3 C2 H2A . . 119.5
C1 C2 H2A . . 119.5
C4 C3 C2 . . 119.8(2)
C4 C3 C8 . . 119.4(2)
C2 C3 C8 . . 120.8(3)
C3 C4 C5 . . 118.2(3)
C3 C4 H4A . . 120.9
C5 C4 H4A . . 120.9
C6 C5 C4 . . 122.8(3)
C6 C5 N1 . . 118.0(2)
C4 C5 N1 . . 119.2(3)
C5 C6 C1 . . 118.9(2)
C5 C6 H6A . . 120.6
C1 C6 H6A . . 120.6
O2 C7 O1 . . 123.6(3)
O2 C7 C1 . . 121.0(2)
O1 C7 C1 . . 115.4(2)
O2 C7 Cd1 . . 73.32(16)
O1 C7 Cd1 . . 50.33(14)
C1 C7 Cd1 . . 165.46(19)
O3 C8 O4 . . 126.1(3)
O3 C8 C3 . . 116.3(3)
O4 C8 C3 . . 117.5(3)
N2 C9 C10 . . 122.9(3)
N2 C9 H9A . . 118.6
C10 C9 H9A . . 118.6
C11 C10 C9 . . 120.3(3)
C11 C10 H10A . . 119.8
C9 C10 H10A . . 119.8
C10 C11 C12 . . 118.0(2)
C10 C11 C21 . . 119.7(3)
C12 C11 C21 . . 122.3(2)
C19 C12 C11 . . 117.6(2)
C19 C12 C13 . . 118.6(2)
C11 C12 C13 . . 123.8(2)
C14 C13 C12 . . 121.5(2)
C14 C13 H13A . . 119.2
C12 C13 H13A . . 119.2
C13 C14 C15 . . 121.5(2)
C13 C14 H14A . . 119.3
C15 C14 H14A . . 119.3
C20 C15 C16 . . 117.9(2)
C20 C15 C14 . . 118.1(2)
C16 C15 C14 . . 124.0(2)
C17 C16 C15 . . 117.2(2)
C17 C16 C27 . . 119.5(2)
C15 C16 C27 . . 123.3(2)
C16 C17 C18 . . 121.1(3)
C16 C17 H17A . . 119.5
C18 C17 H17A . . 119.5
N3 C18 C17 . . 122.5(2)
N3 C18 H18A . . 118.7
C17 C18 H18A . . 118.7
N2 C19 C12 . . 123.1(2)
N2 C19 C20 . . 117.3(2)
C12 C19 C20 . . 119.6(2)
N3 C20 C15 . . 122.8(2)
N3 C20 C19 . . 117.2(2)
C15 C20 C19 . . 119.9(2)
C22 C21 C26 . . 118.8(3)
C22 C21 C11 . . 120.2(3)
C26 C21 C11 . . 120.8(2)
C21 C22 C23 . . 120.2(3)
C21 C22 H22A . . 119.9
C23 C22 H22A . . 119.9
C24 C23 C22 . . 120.3(3)
C24 C23 H23A . . 119.9
C22 C23 H23A . . 119.9
C25 C24 C23 . . 120.0(3)
C25 C24 H24A . . 120.0
C23 C24 H24A . . 120.0
C24 C25 C26 . . 120.5(3)
C24 C25 H25A . . 119.8
C26 C25 H25A . . 119.8
C25 C26 C21 . . 120.2(3)
C25 C26 H26A . . 119.9
C21 C26 H26A . . 119.9
C32 C27 C28 . . 118.5(3)
C32 C27 C16 . . 120.3(2)
C28 C27 C16 . . 121.2(3)
C29 C28 C27 . . 120.1(3)
C29 C28 H28A . . 120.0
C27 C28 H28A . . 120.0
C30 C29 C28 . . 120.9(3)
C30 C29 H29A . . 119.5
C28 C29 H29A . . 119.5
C31 C30 C29 . . 119.6(3)
C31 C30 H30A . . 120.2
C29 C30 H30A . . 120.2
C30 C31 C32 . . 120.4(3)
C30 C31 H31A . . 119.8
C32 C31 H31A . . 119.8
C31 C32 C27 . . 120.4(3)
C31 C32 H32A . . 119.8
C27 C32 H32A . . 119.8
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Cd1 O1 . 2.204(2)
Cd1 O3 4_566 2.250(2)
Cd1 O4 2_544 2.258(2)
Cd1 N2 . 2.332(2)
Cd1 N3 . 2.333(2)
Cd1 O2 . 2.703(2)
Cd1 C7 . 2.786(3)
O1 C7 . 1.271(3)
O2 C7 . 1.230(3)
O3 C8 . 1.236(4)
O3 Cd1 4_565 2.250(2)
O4 C8 . 1.249(4)
O4 Cd1 2_554 2.258(2)
O5 N1 . 1.186(4)
O6 N1 . 1.206(3)
N1 C5 . 1.471(4)
N2 C9 . 1.325(4)
N2 C19 . 1.356(3)
N3 C18 . 1.321(4)
N3 C20 . 1.360(3)
C1 C6 . 1.383(4)
C1 C2 . 1.395(4)
C1 C7 . 1.509(4)
C2 C3 . 1.389(4)
C2 H2A . 0.9300
C3 C4 . 1.386(4)
C3 C8 . 1.519(4)
C4 C5 . 1.384(4)
C4 H4A . 0.9300
C5 C6 . 1.377(4)
C6 H6A . 0.9300
C9 C10 . 1.397(4)
C9 H9A . 0.9300
C10 C11 . 1.370(4)
C10 H10A . 0.9300
C11 C12 . 1.424(4)
C11 C21 . 1.490(4)
C12 C19 . 1.406(4)
C12 C13 . 1.430(4)
C13 C14 . 1.352(4)
C13 H13A . 0.9300
C14 C15 . 1.437(4)
C14 H14A . 0.9300
C15 C20 . 1.408(4)
C15 C16 . 1.428(4)
C16 C17 . 1.379(4)
C16 C27 . 1.485(4)
C17 C18 . 1.395(4)
C17 H17A . 0.9300
C18 H18A . 0.9300
C19 C20 . 1.455(4)
C21 C22 . 1.385(4)
C21 C26 . 1.402(4)
C22 C23 . 1.388(5)
C22 H22A . 0.9300
C23 C24 . 1.376(5)
C23 H23A . 0.9300
C24 C25 . 1.371(5)
C24 H24A . 0.9300
C25 C26 . 1.377(4)
C25 H25A . 0.9300
C26 H26A . 0.9300
C27 C32 . 1.395(4)
C27 C28 . 1.394(4)
C28 C29 . 1.386(4)
C28 H28A . 0.9300
C29 C30 . 1.368(5)
C29 H29A . 0.9300
C30 C31 . 1.377(5)
C30 H30A . 0.9300
C31 C32 . 1.385(5)
C31 H31A . 0.9300
C32 H32A . 0.9300
