#------------------------------------------------------------------------------
#$Date: 2016-02-20 05:06:23 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176774 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/66/2206695.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_2206695
loop_
_publ_author_name
'Xiuli Bai'
'Ying Lu'
'Enbo Wang'
_publ_section_title
;
 [Cd(phen)₂{MoO₄}]·H₂O, a one-dimensional coordination
 polymer with bridging molybdate groups
;
_journal_coeditor_code           HB6246
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1840
_journal_page_last               m1842
_journal_paper_doi               10.1107/S1600536805026073
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Cd Mo O4 (C12 H8 N2)2], H2 O'
_chemical_formula_moiety         'C24 H16 Cd Mo N4 O4, H2 O'
_chemical_formula_sum            'C24 H18 Cd Mo N4 O5'
_chemical_formula_weight         650.76
_chemical_name_systematic
;
catena-poly[[bis(1,10-phenanthroline)cadmium(II)]-μ-tetraoxomolybdato]
;
_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                 101.61(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.901(3)
_cell_length_b                   15.370(3)
_cell_length_c                   10.742(2)
_cell_measurement_reflns_used    20706
_cell_measurement_temperature    283(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.04
_cell_volume                     2248.2(8)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction        PROCESS-AUTO
_computing_molecular_graphics    'SHELXTL (Bruker, 1998)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      283(2)
_diffrn_detector_area_resol_mean 0.01
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID IP'
_diffrn_measurement_method       oscillation
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rotation anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0474
_diffrn_reflns_av_sigmaI/netI    0.0510
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            20706
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.04
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.549
_exptl_absorpt_correction_T_max  0.668
_exptl_absorpt_correction_T_min  0.611
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.923
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1280
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.597
_refine_diff_density_min         -0.983
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     318
_refine_ls_number_reflns         5060
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.0498
_refine_ls_R_factor_gt           0.0377
_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)+(0.09P)²] where P = (Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1238
_refine_ls_wR_factor_ref         0.1279
_reflns_number_gt                4251
_reflns_number_total             5060
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            hb6246.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2206695
_cod_database_fobs_code          2206695
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_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_type_symbol
Cd1 0.76417(2) 0.143867(18) 0.34358(3) 0.01603(12) Uani d . 1 Cd
Mo2 0.82708(3) 0.13525(2) 0.00745(3) 0.01740(12) Uani d . 1 Mo
O1 0.8087(3) 0.1648(2) 0.1595(3) 0.0310(7) Uani d . 1 O
O1W 0.8486(3) -0.1171(2) -0.0445(4) 0.0370(9) Uani d D 1 O
H1 0.8260 -0.0656 -0.0554 0.033(15) Uiso d RD 1 H
H2 0.9070 -0.1237 -0.0556 0.06(2) Uiso d RD 1 H
O2 0.7852(3) 0.2810(2) 0.3980(3) 0.0311(7) Uani d . 1 O
O3 0.9512(3) 0.1171(3) 0.0171(3) 0.0397(9) Uani d . 1 O
O4 0.7590(3) 0.0418(2) -0.0429(3) 0.0358(8) Uani d . 1 O
N1 0.7861(2) -0.0096(2) 0.3265(3) 0.0193(7) Uani d . 1 N
N2 0.8821(3) 0.0934(2) 0.5203(3) 0.0202(7) Uani d . 1 N
N3 0.5991(3) 0.1374(3) 0.2297(4) 0.0270(9) Uani d . 1 N
N4 0.6499(3) 0.1313(3) 0.4899(3) 0.0231(8) Uani d . 1 N
C1 0.5720(4) 0.1421(4) 0.1033(5) 0.0401(14) Uani d . 1 C
H1A 0.6207 0.1496 0.0563 0.048 Uiso calc R 1 H
C2 0.4761(5) 0.1364(5) 0.0384(5) 0.0533(19) Uani d . 1 C
H2A 0.4615 0.1406 -0.0498 0.064 Uiso calc R 1 H
C3 0.4030(4) 0.1246(4) 0.1035(5) 0.0391(13) Uani d . 1 C
H3A 0.3381 0.1195 0.0604 0.047 Uiso calc R 1 H
C4 0.4265(3) 0.1201(3) 0.2371(4) 0.0289(10) Uani d . 1 C
C5 0.3543(4) 0.1096(4) 0.3127(5) 0.0372(12) Uani d . 1 C
H5A 0.2885 0.1045 0.2734 0.045 Uiso calc R 1 H
C6 0.3796(4) 0.1071(4) 0.4398(5) 0.0421(13) Uani d . 1 C
H6A 0.3309 0.1000 0.4870 0.051 Uiso calc R 1 H
C7 0.4796(4) 0.1149(4) 0.5047(5) 0.0311(10) Uani d . 1 C
C8 0.5098(4) 0.1132(4) 0.6391(5) 0.0404(13) Uani d . 1 C
H8A 0.4633 0.1064 0.6896 0.048 Uiso calc R 1 H
C9 0.6048(4) 0.1215(4) 0.6932(5) 0.0416(14) Uani d . 1 C
H9A 0.6246 0.1209 0.7812 0.050 Uiso calc R 1 H
C10 0.6743(4) 0.1310(4) 0.6156(5) 0.0328(11) Uani d . 1 C
H10A 0.7401 0.1374 0.6541 0.039 Uiso calc R 1 H
C11 0.5261(3) 0.1267(3) 0.2964(4) 0.0203(8) Uani d . 1 C
C12 0.5540(3) 0.1243(3) 0.4342(4) 0.0207(9) Uani d . 1 C
C13 0.9275(3) 0.1434(3) 0.6154(4) 0.0238(9) Uani d . 1 C
H13A 0.9270 0.2033 0.6034 0.029 Uiso calc R 1 H
C14 0.9756(3) 0.1102(3) 0.7320(4) 0.0257(9) Uani d . 1 C
H14A 1.0064 0.1475 0.7960 0.031 Uiso calc R 1 H
C15 0.9773(3) 0.0227(3) 0.7515(4) 0.0246(9) Uani d . 1 C
H15A 1.0076 -0.0002 0.8297 0.030 Uiso calc R 1 H
C16 0.9325(3) -0.0330(3) 0.6516(4) 0.0200(8) Uani d . 1 C
C17 0.9345(4) -0.1262(3) 0.6628(4) 0.0255(10) Uani d . 1 C
H17A 0.9644 -0.1514 0.7395 0.031 Uiso calc R 1 H
C18 0.8940(3) -0.1777(3) 0.5651(4) 0.0259(9) Uani d . 1 C
H18A 0.8989 -0.2378 0.5735 0.031 Uiso calc R 1 H
C19 0.8430(3) -0.1399(3) 0.4469(4) 0.0213(9) Uani d . 1 C
C20 0.7995(3) -0.1906(3) 0.3418(4) 0.0255(9) Uani d . 1 C
H20A 0.8026 -0.2510 0.3465 0.031 Uiso calc R 1 H
C21 0.7527(4) -0.1507(3) 0.2330(4) 0.0275(10) Uani d . 1 C
H21A 0.7251 -0.1835 0.1619 0.033 Uiso calc R 1 H
C22 0.7467(3) -0.0597(3) 0.2294(4) 0.0255(9) Uani d . 1 C
H22A 0.7135 -0.0333 0.1553 0.031 Uiso calc R 1 H
C23 0.8361(3) -0.0493(3) 0.4343(4) 0.0171(8) Uani d . 1 C
C24 0.8839(3) 0.0061(3) 0.5375(3) 0.0179(8) Uani d . 1 C
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'
Mo Mo -1.6832 0.6857 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
O2 Cd1 O1 . . 92.98(13)
O2 Cd1 N2 . . 93.89(12)
O1 Cd1 N2 . . 119.36(13)
O2 Cd1 N3 . . 103.91(13)
O1 Cd1 N3 . . 87.75(13)
N2 Cd1 N3 . . 146.91(13)
O2 Cd1 N1 . . 163.27(12)
O1 Cd1 N1 . . 90.70(12)
N2 Cd1 N1 . . 70.17(12)
N3 Cd1 N1 . . 92.54(13)
O2 Cd1 N4 . . 88.48(12)
O1 Cd1 N4 . . 156.46(13)
N2 Cd1 N4 . . 83.91(12)
N3 Cd1 N4 . . 69.15(13)
N1 Cd1 N4 . . 94.61(12)
O3 Mo2 O4 . . 110.96(19)
O3 Mo2 O2 . 4_565 110.48(17)
O4 Mo2 O2 . 4_565 108.00(16)
O3 Mo2 O1 . . 108.39(17)
O4 Mo2 O1 . . 109.16(17)
O2 Mo2 O1 4_565 . 109.84(16)
Mo2 O1 Cd1 . . 155.5(2)
H1 O1W H2 . . 115.4
Mo2 O2 Cd1 4_566 . 152.79(19)
C22 N1 C23 . . 117.8(4)
C22 N1 Cd1 . . 126.6(3)
C23 N1 Cd1 . . 115.2(3)
C13 N2 C24 . . 118.3(4)
C13 N2 Cd1 . . 124.7(3)
C24 N2 Cd1 . . 115.1(3)
C1 N3 C11 . . 116.9(4)
C1 N3 Cd1 . . 124.5(3)
C11 N3 Cd1 . . 118.6(3)
C10 N4 C12 . . 118.6(4)
C10 N4 Cd1 . . 125.9(3)
C12 N4 Cd1 . . 115.5(3)
N3 C1 C2 . . 123.9(5)
N3 C1 H1A . . 118.1
C2 C1 H1A . . 118.1
C3 C2 C1 . . 119.8(5)
C3 C2 H2A . . 120.1
C1 C2 H2A . . 120.1
C2 C3 C4 . . 119.2(5)
C2 C3 H3A . . 120.4
C4 C3 H3A . . 120.4
C11 C4 C3 . . 117.6(4)
C11 C4 C5 . . 119.6(4)
C3 C4 C5 . . 122.8(5)
C6 C5 C4 . . 120.9(5)
C6 C5 H5A . . 119.5
C4 C5 H5A . . 119.5
C5 C6 C7 . . 121.6(5)
C5 C6 H6A . . 119.2
C7 C6 H6A . . 119.2
C12 C7 C8 . . 116.8(4)
C12 C7 C6 . . 119.6(4)
C8 C7 C6 . . 123.5(4)
C9 C8 C7 . . 120.2(5)
C9 C8 H8A . . 119.9
C7 C8 H8A . . 119.9
C8 C9 C10 . . 119.3(5)
C8 C9 H9A . . 120.4
C10 C9 H9A . . 120.4
N4 C10 C9 . . 122.7(5)
N4 C10 H10A . . 118.7
C9 C10 H10A . . 118.7
N3 C11 C4 . . 122.7(4)
N3 C11 C12 . . 117.6(4)
C4 C11 C12 . . 119.7(4)
N4 C12 C7 . . 122.4(4)
N4 C12 C11 . . 119.1(4)
C7 C12 C11 . . 118.5(4)
N2 C13 C14 . . 123.1(4)
N2 C13 H13A . . 118.4
C14 C13 H13A . . 118.4
C15 C14 C13 . . 119.4(4)
C15 C14 H14A . . 120.3
C13 C14 H14A . . 120.3
C14 C15 C16 . . 119.4(4)
C14 C15 H15A . . 120.3
C16 C15 H15A . . 120.3
C24 C16 C15 . . 117.5(4)
C24 C16 C17 . . 119.7(4)
C15 C16 C17 . . 122.8(4)
C18 C17 C16 . . 121.6(4)
C18 C17 H17A . . 119.2
C16 C17 H17A . . 119.2
C17 C18 C19 . . 120.2(4)
C17 C18 H18A . . 119.9
C19 C18 H18A . . 119.9
C23 C19 C20 . . 117.6(4)
C23 C19 C18 . . 119.8(4)
C20 C19 C18 . . 122.5(4)
C21 C20 C19 . . 119.5(4)
C21 C20 H20A . . 120.2
C19 C20 H20A . . 120.2
C20 C21 C22 . . 119.2(4)
C20 C21 H21A . . 120.4
C22 C21 H21A . . 120.4
N1 C22 C21 . . 123.2(4)
N1 C22 H22A . . 118.4
C21 C22 H22A . . 118.4
N1 C23 C19 . . 122.6(4)
N1 C23 C24 . . 117.5(4)
C19 C23 C24 . . 119.8(4)
N2 C24 C16 . . 122.2(4)
N2 C24 C23 . . 119.0(4)
C16 C24 C23 . . 118.7(4)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cd1 O2 . 2.191(3) y
Cd1 O1 . 2.211(3) y
Cd1 N2 . 2.374(4) y
Cd1 N3 . 2.375(4) y
Cd1 N1 . 2.390(4) y
Cd1 N4 . 2.457(4) y
Mo2 O3 . 1.730(3) y
Mo2 O4 . 1.746(3) y
Mo2 O2 4_565 1.762(3) y
Mo2 O1 . 1.763(3) y
O1W H1 . 0.8501 ?
O1W H2 . 0.8500 ?
O2 Mo2 4_566 1.762(3) ?
N1 C22 . 1.323(5) ?
N1 C23 . 1.368(5) ?
N2 C13 . 1.332(6) ?
N2 C24 . 1.354(6) ?
N3 C1 . 1.337(6) ?
N3 C11 . 1.364(6) ?
N4 C10 . 1.325(6) ?
N4 C12 . 1.351(6) ?
C1 C2 . 1.376(8) ?
C1 H1A . 0.9300 ?
C2 C3 . 1.357(8) ?
C2 H2A . 0.9300 ?
C3 C4 . 1.408(7) ?
C3 H3A . 0.9300 ?
C4 C11 . 1.406(7) ?
C4 C5 . 1.422(7) ?
C5 C6 . 1.340(8) ?
C5 H5A . 0.9300 ?
C6 C7 . 1.429(7) ?
C6 H6A . 0.9300 ?
C7 C12 . 1.407(6) ?
C7 C8 . 1.420(7) ?
C8 C9 . 1.338(8) ?
C8 H8A . 0.9300 ?
C9 C10 . 1.404(7) ?
C9 H9A . 0.9300 ?
C10 H10A . 0.9300 ?
C11 C12 . 1.453(6) ?
C13 C14 . 1.393(7) ?
C13 H13A . 0.9300 ?
C14 C15 . 1.360(7) ?
C14 H14A . 0.9300 ?
C15 C16 . 1.416(6) ?
C15 H15A . 0.9300 ?
C16 C24 . 1.409(5) ?
C16 C17 . 1.437(6) ?
C17 C18 . 1.344(7) ?
C17 H17A . 0.9300 ?
C18 C19 . 1.446(6) ?
C18 H18A . 0.9300 ?
C19 C23 . 1.400(6) ?
C19 C20 . 1.405(6) ?
C20 C21 . 1.364(6) ?
C20 H20A . 0.9300 ?
C21 C22 . 1.401(6) ?
C21 H21A . 0.9300 ?
C22 H22A . 0.9300 ?
C23 C24 . 1.449(5) ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
O1W H1 O4 . 0.85 1.91 2.743(5) 165 y
O1W H2 O3 3_755 0.85 1.93 2.739(6) 158 y
