#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/01/2220189.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_2220189
loop_
_publ_author_name
'Xu, Qun'
'Zhang, Wen-Zhi'
'Chen, Zhi-Qiang'
_publ_section_title
Poly[μ-aqua-[μ-1,1'-(butane-1,4-diyl)diimidazole]bis(μ₄-naphthalene-1,4-dicarboxylato)dicadmium(II)]
_journal_coeditor_code           HB2837
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1562
_journal_paper_doi               10.1107/S1600536808037525
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Cd2 (C12 H6 O4)2 (C10 H14 N4) (H2 O)]'
_chemical_formula_moiety         'C34 H28 Cd2 N4 O9'
_chemical_formula_sum            'C34 H28 Cd2 N4 O9'
_chemical_formula_weight         861.40
_chemical_name_systematic
;
Poly[μ-aqua-[μ-1,1'-(butane-1,4-diyl)diimidazole]bis(μ₄-naphthalene-1,4-
dicarboxylato)dicadmium(II)]
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 127.3900(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.773(2)
_cell_length_b                   14.9118(19)
_cell_length_c                   14.2298(18)
_cell_measurement_reflns_used    3102
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.0
_cell_measurement_theta_min      1.08
_cell_volume                     3165.0(7)
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1998)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX CCD'
_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  0.0176
_diffrn_reflns_av_sigmaI/netI    0.0201
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8715
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.93
_exptl_absorpt_coefficient_mu    1.408
_exptl_absorpt_correction_T_max  0.732
_exptl_absorpt_correction_T_min  0.691
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1998)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.808
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1712
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.466
_refine_diff_density_min         -0.296
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         3102
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0254
_refine_ls_R_factor_gt           0.0223
_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)+(0.0287P)²+3.5082P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0546
_refine_ls_wR_factor_ref         0.0563
_reflns_number_gt                2809
_reflns_number_total             3102
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            hb2837.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2220189
_cod_database_fobs_code          2220189
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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
C C1 0.37567(16) 0.35138(16) 0.1979(2) 0.0297(5) Uani d . 1
C C2 0.30731(16) 0.28246(16) 0.1737(2) 0.0280(5) Uani d . 1
C C3 0.21801(17) 0.30336(18) 0.0966(2) 0.0359(6) Uani d . 1
H H3 0.2005 0.3550 0.0509 0.043 Uiso calc R 1
C C4 0.15233(17) 0.24857(19) 0.0850(2) 0.0374(6) Uani d . 1
H H4 0.0922 0.2646 0.0328 0.045 Uiso calc R 1
C C5 0.17624(16) 0.17188(17) 0.1500(2) 0.0305(5) Uani d . 1
C C6 0.10956(17) 0.12334(17) 0.1573(2) 0.0333(6) Uani d . 1
C C7 0.26737(17) 0.14297(16) 0.2231(2) 0.0300(5) Uani d . 1
C C8 0.33359(16) 0.19901(16) 0.2353(2) 0.0288(5) Uani d . 1
C C9 0.42311(18) 0.16783(19) 0.3048(2) 0.0422(6) Uani d . 1
H H9 0.4676 0.2031 0.3133 0.051 Uiso calc R 1
C C10 0.4447(2) 0.0865(2) 0.3594(3) 0.0579(9) Uani d . 1
H H10 0.5038 0.0670 0.4048 0.069 Uiso calc R 1
C C11 0.3796(3) 0.0319(2) 0.3485(3) 0.0549(9) Uani d . 1
H H11 0.3957 -0.0234 0.3864 0.066 Uiso calc R 1
C C12 0.2933(2) 0.05926(19) 0.2830(3) 0.0432(7) Uani d . 1
H H12 0.2505 0.0229 0.2771 0.052 Uiso calc R 1
C C13 0.26154(18) 0.5557(2) -0.0295(3) 0.0433(7) Uani d . 1
H H13 0.2482 0.5072 -0.0015 0.052 Uiso calc R 1
C C14 0.32799(18) 0.64237(19) -0.0731(2) 0.0404(6) Uani d . 1
H H14 0.3701 0.6657 -0.0810 0.048 Uiso calc R 1
C C15 0.2503(2) 0.6826(2) -0.1106(3) 0.0471(7) Uani d . 1
H H15 0.2295 0.7378 -0.1484 0.056 Uiso calc R 1
C C16 0.1209(2) 0.6416(3) -0.1088(3) 0.0654(10) Uani d . 1
H H16A 0.1215 0.6989 -0.0761 0.078 Uiso calc R 1
H H16B 0.1111 0.5954 -0.0697 0.078 Uiso calc R 1
C C17 0.04549(17) 0.6405(2) -0.2362(3) 0.0479(7) Uani d . 1
H H17A 0.0508 0.5876 -0.2712 0.057 Uiso calc R 1
H H17B 0.0502 0.6926 -0.2729 0.057 Uiso calc R 1
N N1 0.33508(13) 0.56210(15) -0.02170(18) 0.0332(5) Uani d . 1
N N2 0.20866(14) 0.62697(18) -0.0825(2) 0.0440(6) Uani d . 1
O O1 0.43795(13) 0.36693(13) 0.30491(17) 0.0455(5) Uani d . 1
O O2 0.36314(12) 0.38808(13) 0.11038(17) 0.0438(5) Uani d . 1
O O1W 0.5000 0.55213(17) 0.2500 0.0267(5) Uani d S 1
O O3 0.11724(18) 0.13705(18) 0.2487(2) 0.0756(9) Uani d . 1
O O4 0.05171(10) 0.07264(11) 0.07468(14) 0.0285(4) Uani d . 1
Cd Cd1 0.453957(10) 0.468475(11) 0.086231(14) 0.02277(7) Uani d . 1
H HW11 0.5363(19) 0.581(2) 0.257(3) 0.047(9) Uiso d . 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'
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
O2 C1 O1 . . 127.1(2)
O2 C1 C2 . . 116.9(2)
O1 C1 C2 . . 116.1(2)
C3 C2 C8 . . 119.3(2)
C3 C2 C1 . . 119.0(2)
C8 C2 C1 . . 121.6(2)
C2 C3 C4 . . 121.5(2)
C2 C3 H3 . . 119.3
C4 C3 H3 . . 119.3
C5 C4 C3 . . 120.3(2)
C5 C4 H4 . . 119.8
C3 C4 H4 . . 119.8
C4 C5 C7 . . 120.2(2)
C4 C5 C6 . . 120.4(2)
C7 C5 C6 . . 119.0(2)
O3 C6 O4 . . 124.4(2)
O3 C6 C5 . . 115.0(2)
O4 C6 C5 . . 120.5(2)
C8 C7 C12 . . 119.2(2)
C8 C7 C5 . . 119.0(2)
C12 C7 C5 . . 121.7(2)
C9 C8 C7 . . 118.2(2)
C9 C8 C2 . . 122.5(2)
C7 C8 C2 . . 119.2(2)
C10 C9 C8 . . 120.5(3)
C10 C9 H9 . . 119.8
C8 C9 H9 . . 119.8
C9 C10 C11 . . 121.3(3)
C9 C10 H10 . . 119.4
C11 C10 H10 . . 119.4
C12 C11 C10 . . 120.1(3)
C12 C11 H11 . . 119.9
C10 C11 H11 . . 119.9
C11 C12 C7 . . 120.7(3)
C11 C12 H12 . . 119.7
C7 C12 H12 . . 119.7
N1 C13 N2 . . 111.8(3)
N1 C13 H13 . . 124.1
N2 C13 H13 . . 124.1
C15 C14 N1 . . 109.4(2)
C15 C14 H14 . . 125.3
N1 C14 H14 . . 125.3
C14 C15 N2 . . 106.8(2)
C14 C15 H15 . . 126.6
N2 C15 H15 . . 126.6
N2 C16 C17 . . 113.7(3)
N2 C16 H16A . . 108.8
C17 C16 H16A . . 108.8
N2 C16 H16B . . 108.8
C17 C16 H16B . . 108.8
H16A C16 H16B . . 107.7
C16 C17 C17 . 2_554 114.3(3)
C16 C17 H17A . . 108.7
C17 C17 H17A 2_554 . 108.7
C16 C17 H17B . . 108.7
C17 C17 H17B 2_554 . 108.7
H17A C17 H17B . . 107.6
C13 N1 C14 . . 105.2(2)
C13 N1 Cd1 . . 124.23(18)
C14 N1 Cd1 . . 129.70(17)
C13 N2 C15 . . 106.8(2)
C13 N2 C16 . . 126.7(3)
C15 N2 C16 . . 126.4(3)
C1 O1 Cd1 . 2_655 138.66(17)
C1 O2 Cd1 . . 132.78(16)
Cd1 O1W Cd1 . 2_655 114.29(11)
Cd1 O1W HW11 . . 101(2)
Cd1 O1W HW11 2_655 . 115(2)
C6 O4 Cd1 . 7 125.42(15)
C6 O4 Cd1 . 3_445 124.57(15)
Cd1 O4 Cd1 7 3_445 107.96(6)
O1 Cd1 N1 2_655 . 173.89(7)
O1 Cd1 O2 2_655 . 89.23(7)
N1 Cd1 O2 . . 84.66(7)
O1 Cd1 O1W 2_655 . 92.34(7)
N1 Cd1 O1W . . 87.83(7)
O2 Cd1 O1W . . 89.30(6)
O1 Cd1 O4 2_655 7 89.03(6)
N1 Cd1 O4 . 7 93.33(7)
O2 Cd1 O4 . 7 114.98(7)
O1W Cd1 O4 . 7 155.70(5)
O1 Cd1 O4 2_655 3 94.20(7)
N1 Cd1 O4 . 3 91.89(7)
O2 Cd1 O4 . 3 172.29(6)
O1W Cd1 O4 . 3 83.67(5)
O4 Cd1 O4 7 3 72.04(6)
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
C1 O2 . 1.245(3) ?
C1 O1 . 1.256(3) ?
C1 C2 . 1.511(3) ?
C2 C3 . 1.370(3) ?
C2 C8 . 1.427(3) ?
C3 C4 . 1.403(3) ?
C3 H3 . 0.9300 ?
C4 C5 . 1.364(4) ?
C4 H4 . 0.9300 ?
C5 C7 . 1.426(4) ?
C5 C6 . 1.503(3) ?
C6 O3 . 1.236(3) ?
C6 O4 . 1.258(3) ?
C7 C8 . 1.418(3) ?
C7 C12 . 1.421(4) ?
C8 C9 . 1.414(4) ?
C9 C10 . 1.363(4) ?
C9 H9 . 0.9300 ?
C10 C11 . 1.396(5) ?
C10 H10 . 0.9300 ?
C11 C12 . 1.351(5) ?
C11 H11 . 0.9300 ?
C12 H12 . 0.9300 ?
C13 N1 . 1.319(3) ?
C13 N2 . 1.332(4) ?
C13 H13 . 0.9300 ?
C14 C15 . 1.351(4) ?
C14 N1 . 1.366(3) ?
C14 H14 . 0.9300 ?
C15 N2 . 1.357(4) ?
C15 H15 . 0.9300 ?
C16 N2 . 1.468(3) ?
C16 C17 . 1.474(4) ?
C16 H16A . 0.9700 ?
C16 H16B . 0.9700 ?
C17 C17 2_554 1.502(5) ?
C17 H17A . 0.9700 ?
C17 H17B . 0.9700 ?
O1 Cd1 2_655 2.2344(17) ?
O1W Cd1 2_655 2.2995(14) ?
O1W HW11 . 0.76(3) ?
O4 Cd1 7 2.3096(16) ?
O4 Cd1 3_445 2.4848(15) ?
Cd1 N1 . 2.264(2) y
Cd1 O2 . 2.2746(17) y
Cd1 O1 2_655 2.2344(17) y
Cd1 O4 7 2.3096(16) y
Cd1 O4 3 2.4847(15) y
Cd1 O1W . 2.2995(14) y
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
O1W HW11 O3 3 0.76(3) 1.80(3) 2.549(2) 169(3)
