#------------------------------------------------------------------------------
#$Date: 2016-02-20 18:35:30 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176787 $
#$URL: svn://www.crystallography.net/cod/cif/2/21/14/2211422.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_2211422
loop_
_publ_author_name
'Rong-Chang Zhang'
_publ_section_title
Poly[(N,N-dimethylacetamide)(μ₅-naphthalene-1,4-dicarboxylato)cadmium(II)]
_journal_coeditor_code           HB2191
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m3312
_journal_page_last               m3314
_journal_paper_doi               10.1107/S1600536806046642
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Cd (C12 H6 O4) (C4 H9 N O)]'
_chemical_formula_moiety         'C16 H15 Cd N O5'
_chemical_formula_sum            'C16 H15 Cd N O5'
_chemical_formula_weight         413.69
_chemical_name_systematic
;
Poly[(N,N-dimethylacetamide)(μ₅-naphthalene-1,4-dicarboxylato)cadmium(II)]
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.8711(14)
_cell_length_b                   14.010(3)
_cell_length_c                   14.915(3)
_cell_measurement_reflns_used    12037
_cell_measurement_temperature    292(2)
_cell_measurement_theta_max      27.44
_cell_measurement_theta_min      3.01
_cell_volume                     1435.8(5)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction        PROCESS-AUTO
_computing_molecular_graphics    'SHELXTL-Plus (Sheldrick, 1990)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      292(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0368
_diffrn_reflns_av_sigmaI/netI    0.0304
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            14000
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.44
_diffrn_reflns_theta_min         3.09
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.548
_exptl_absorpt_correction_T_max  0.687
_exptl_absorpt_correction_T_min  0.635
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.914
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             824
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.597
_refine_diff_density_min         -0.724
_refine_ls_abs_structure_details 'Flack (1983), 1371 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.02(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         3266
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0324
_refine_ls_R_factor_gt           0.0282
_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)+(0.0303P)²+1.3739P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0639
_refine_ls_wR_factor_ref         0.0671
_reflns_number_gt                3029
_reflns_number_total             3266
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            hb2191.cif
_cod_data_source_block           I
_cod_original_cell_volume        1435.7(5)
_cod_database_code               2211422
_cod_database_fobs_code          2211422
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
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 0.1232(6) -0.1346(2) 0.1350(2) 0.0220(7) Uani d . 1
C C2 0.1289(5) -0.0677(2) 0.2147(2) 0.0187(7) Uani d . 1
C C3 0.1382(5) -0.0997(2) 0.3061(2) 0.0189(7) Uani d . 1
C C4 0.1443(6) -0.1984(3) 0.3302(2) 0.0282(8) Uani d . 1
H H4 0.1481 -0.2446 0.2855 0.034 Uiso calc R 1
C C5 0.1448(7) -0.2259(3) 0.4187(3) 0.0327(9) Uani d . 1
H H5 0.1489 -0.2905 0.4331 0.039 Uiso calc R 1
C C6 0.1390(7) -0.1579(3) 0.4875(2) 0.0319(9) Uani d . 1
H H6 0.1379 -0.1777 0.5470 0.038 Uiso calc R 1
C C7 0.1350(6) -0.0633(2) 0.4678(2) 0.0272(7) Uani d . 1
H H7 0.1334 -0.0189 0.5141 0.033 Uiso calc R 1
C C8 0.1331(5) -0.0308(2) 0.3769(2) 0.0194(7) Uani d . 1
C C9 0.1350(6) 0.0683(2) 0.3554(2) 0.0212(7) Uani d . 1
C C10 0.1271(6) 0.1454(2) 0.4255(2) 0.0227(7) Uani d . 1
C C11 0.1370(6) 0.0965(2) 0.2671(2) 0.0228(7) Uani d . 1
H H11 0.1451 0.1611 0.2533 0.027 Uiso calc R 1
C C12 0.1267(6) 0.0289(2) 0.1974(2) 0.0214(7) Uani d . 1
H H12 0.1184 0.0499 0.1384 0.026 Uiso calc R 1
C C13 0.3690(7) -0.4939(3) 0.1593(3) 0.0347(9) Uani d . 1
C C14 0.3652(8) -0.5614(4) 0.0788(3) 0.0498(12) Uani d . 1
H H14A 0.3584 -0.6262 0.0995 0.075 Uiso calc R 1
H H14B 0.4813 -0.5527 0.0439 0.075 Uiso calc R 1
H H14C 0.2534 -0.5476 0.0424 0.075 Uiso calc R 1
C C15 0.3585(8) -0.6341(3) 0.2587(4) 0.0561(15) Uani d . 1
H H15A 0.3535 -0.6423 0.3226 0.084 Uiso calc R 1
H H15B 0.4738 -0.6641 0.2356 0.084 Uiso calc R 1
H H15C 0.2457 -0.6629 0.2320 0.084 Uiso calc R 1
C C16 0.3687(8) -0.4680(4) 0.3172(3) 0.0568(14) Uani d . 1
H H16A 0.3628 -0.5045 0.3717 0.085 Uiso calc R 1
H H16B 0.2598 -0.4252 0.3147 0.085 Uiso calc R 1
H H16C 0.4875 -0.4320 0.3158 0.085 Uiso calc R 1
N N1 0.3622(6) -0.5346(3) 0.2379(3) 0.0432(10) Uani d . 1
O O1 0.3777(5) -0.4076(2) 0.14796(19) 0.0399(7) Uani d . 1
O O2 0.2231(4) -0.2091(2) 0.13878(16) 0.0326(6) Uani d . 1
O O3 0.0165(4) -0.10789(19) 0.07050(16) 0.0303(6) Uani d . 1
O O4 -0.0056(4) 0.14516(19) 0.48339(17) 0.0304(6) Uani d . 1
O O5 0.2538(4) 0.21140(18) 0.42118(16) 0.0275(6) Uani d . 1
Cd Cd1 0.39104(4) -0.299776(18) 0.039401(15) 0.02554(8) Uani 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
_geom_angle_publ_flag
O2 C1 O3 . . 126.8(3) ?
O2 C1 C2 . . 117.8(3) ?
O3 C1 C2 . . 115.4(3) ?
C12 C2 C3 . . 118.9(3) ?
C12 C2 C1 . . 117.5(3) ?
C3 C2 C1 . . 123.6(3) ?
C8 C3 C4 . . 117.9(3) ?
C8 C3 C2 . . 119.3(3) ?
C4 C3 C2 . . 122.7(3) ?
C5 C4 C3 . . 120.8(3) ?
C5 C4 H4 . . 119.6 ?
C3 C4 H4 . . 119.6 ?
C4 C5 C6 . . 120.8(3) ?
C4 C5 H5 . . 119.6 ?
C6 C5 H5 . . 119.6 ?
C7 C6 C5 . . 120.4(3) ?
C7 C6 H6 . . 119.8 ?
C5 C6 H6 . . 119.8 ?
C6 C7 C8 . . 121.1(3) ?
C6 C7 H7 . . 119.5 ?
C8 C7 H7 . . 119.5 ?
C9 C8 C3 . . 119.4(3) ?
C9 C8 C7 . . 121.5(3) ?
C3 C8 C7 . . 119.0(3) ?
C11 C9 C8 . . 119.7(3) ?
C11 C9 C10 . . 117.4(3) ?
C8 C9 C10 . . 122.9(3) ?
O4 C10 O5 . . 122.3(3) ?
O4 C10 C9 . . 120.1(3) ?
O5 C10 C9 . . 117.5(3) ?
O4 C10 Cd1 . 2 62.93(18) ?
O5 C10 Cd1 . 2 59.41(17) ?
C9 C10 Cd1 . 2 174.0(2) ?
C9 C11 C12 . . 120.9(3) ?
C9 C11 H11 . . 119.6 ?
C12 C11 H11 . . 119.6 ?
C2 C12 C11 . . 121.5(3) ?
C2 C12 H12 . . 119.3 ?
C11 C12 H12 . . 119.3 ?
O1 C13 N1 . . 123.9(4) ?
O1 C13 C14 . . 120.3(4) ?
N1 C13 C14 . . 115.8(4) ?
C13 C14 H14A . . 109.5 ?
C13 C14 H14B . . 109.5 ?
H14A C14 H14B . . 109.5 ?
C13 C14 H14C . . 109.5 ?
H14A C14 H14C . . 109.5 ?
H14B C14 H14C . . 109.5 ?
N1 C15 H15A . . 109.5 ?
N1 C15 H15B . . 109.5 ?
H15A C15 H15B . . 109.5 ?
N1 C15 H15C . . 109.5 ?
H15A C15 H15C . . 109.5 ?
H15B C15 H15C . . 109.5 ?
N1 C16 H16A . . 109.5 ?
N1 C16 H16B . . 109.5 ?
H16A C16 H16B . . 109.5 ?
N1 C16 H16C . . 109.5 ?
H16A C16 H16C . . 109.5 ?
H16B C16 H16C . . 109.5 ?
C13 N1 C15 . . 128.5(5) ?
C13 N1 C16 . . 115.7(4) ?
C15 N1 C16 . . 115.7(4) ?
C13 O1 Cd1 . . 141.0(3) ?
C1 O2 Cd1 . . 135.8(2) ?
C1 O3 Cd1 . 4_445 127.1(2) ?
C10 O4 Cd1 . 2 89.9(2) ?
C10 O5 Cd1 . 2 93.1(2) ?
C10 O5 Cd1 . 3_655 127.4(2) ?
Cd1 O5 Cd1 2 3_655 105.41(9) ?
O1 Cd1 O3 . 4_545 98.94(11) y
O1 Cd1 O2 . . 83.31(11) y
O3 Cd1 O2 4_545 . 171.59(11) y
O1 Cd1 O5 . 2_554 151.76(11) y
O3 Cd1 O5 4_545 2_554 85.40(10) y
O2 Cd1 O5 . 2_554 88.85(9) y
O1 Cd1 O4 . 2_554 149.84(11) y
O3 Cd1 O4 4_545 2_554 97.83(9) y
O2 Cd1 O4 . 2_554 83.74(10) y
O5 Cd1 O4 2_554 2_554 54.58(9) y
O1 Cd1 O5 . 3_645 84.94(11) y
O3 Cd1 O5 4_545 3_645 80.50(10) y
O2 Cd1 O5 . 3_645 107.82(10) y
O5 Cd1 O5 2_554 3_645 123.24(8) y
O4 Cd1 O5 2_554 3_645 73.34(9) y
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 . 1.250(4) y
C1 O3 . 1.266(4) y
C1 C2 . 1.514(4) ?
C2 C12 . 1.377(5) ?
C2 C3 . 1.437(4) ?
C3 C8 . 1.430(4) ?
C3 C4 . 1.430(5) ?
C4 C5 . 1.375(5) ?
C4 H4 . 0.9300 ?
C5 C6 . 1.401(6) ?
C5 H5 . 0.9300 ?
C6 C7 . 1.359(5) ?
C6 H6 . 0.9300 ?
C7 C8 . 1.430(5) ?
C7 H7 . 0.9300 ?
C8 C9 . 1.425(5) ?
C9 C11 . 1.374(5) ?
C9 C10 . 1.504(4) ?
C10 O4 . 1.255(5) y
C10 O5 . 1.272(5) y
C10 Cd1 2 2.753(3) ?
C11 C12 . 1.409(5) ?
C11 H11 . 0.9300 ?
C12 H12 . 0.9300 ?
C13 O1 . 1.221(5) ?
C13 N1 . 1.305(5) ?
C13 C14 . 1.528(6) ?
C14 H14A . 0.9600 ?
C14 H14B . 0.9600 ?
C14 H14C . 0.9600 ?
C15 N1 . 1.429(5) ?
C15 H15A . 0.9600 ?
C15 H15B . 0.9600 ?
C15 H15C . 0.9600 ?
C16 N1 . 1.507(7) ?
C16 H16A . 0.9600 ?
C16 H16B . 0.9600 ?
C16 H16C . 0.9600 ?
Cd1 O1 . 2.217(3) y
Cd1 O2 . 2.268(3) y
Cd1 O3 4_545 2.259(2) y
Cd1 O5 2_554 2.373(3) y
Cd1 O4 2_554 2.451(3) y
Cd1 O5 3_645 2.515(3) y
