#------------------------------------------------------------------------------
#$Date: 2016-02-20 18:35:30 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176787 $
#$URL: svn://www.crystallography.net/cod/cif/2/21/73/2217386.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_2217386
loop_
_publ_author_name
'Chun-Yan Ma'
'Wen-Dong Song'
'Dan-Li Xi'
_publ_section_title
;
 Poly[[aqua(1-naphthylacetato)cadmium(II)]-μ₃-pyridin-3-olato]
;
_journal_coeditor_code           ZL2087
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m31
_journal_page_last               m31
_journal_paper_doi               10.1107/S1600536807062332
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Cd (C5 H4 N O) (C12 H9 O2) (H2 O)]'
_chemical_formula_moiety         'C17 H15 Cd N O4'
_chemical_formula_sum            'C17 H15 Cd N O4'
_chemical_formula_weight         409.70
_chemical_name_systematic
;
Poly[[aqua(1-naphthylacetato)cadmium(II)]-μ₃-pyridin-3-olato]
;
_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                 95.9280(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.978(2)
_cell_length_b                   6.73240(10)
_cell_length_c                   15.729(2)
_cell_measurement_reflns_used    3600
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.00
_cell_measurement_theta_min      1.36
_cell_volume                     1577.6(3)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Bruker, 2004)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEXII area-detector diffractometer'
_diffrn_measurement_method       'φ and ω 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  0.0225
_diffrn_reflns_av_sigmaI/netI    0.0200
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            16642
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.60
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.403
_exptl_absorpt_correction_T_max  0.7566
_exptl_absorpt_correction_T_min  0.7017
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.725
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             816
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.251
_refine_diff_density_min         -0.380
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     214
_refine_ls_number_reflns         3617
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0316
_refine_ls_R_factor_gt           0.0263
_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)+(0.0338P)²+0.9831P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0637
_refine_ls_wR_factor_ref         0.0663
_reflns_number_gt                3172
_reflns_number_total             3617
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            zl2087.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      'P 21/c'
_cod_database_code               2217386
_cod_database_fobs_code          2217386
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
C C1 0.34909(17) 0.9822(4) 0.28171(15) 0.0352(5) Uani d . 1
C C2 0.26353(19) 0.9927(5) 0.22167(19) 0.0473(7) Uani d . 1
H H2A 0.2339 1.1180 0.2305 0.057 Uiso calc R 1
H H2B 0.2789 0.9909 0.1632 0.057 Uiso calc R 1
C C3 0.19905(18) 0.8260(4) 0.23315(17) 0.0443(6) Uani d . 1
C C4 0.1889(2) 0.6728(6) 0.1757(2) 0.0636(9) Uani d . 1
H H4 0.2194 0.6762 0.1272 0.076 Uiso calc R 1
C C5 0.1329(3) 0.5102(7) 0.1888(3) 0.0839(13) Uani d . 1
H H5 0.1263 0.4091 0.1484 0.101 Uiso calc R 1
C C6 0.0885(3) 0.4986(7) 0.2594(3) 0.0826(13) Uani d . 1
H H6 0.0526 0.3890 0.2677 0.099 Uiso calc R 1
C C7 0.0967(2) 0.6536(6) 0.3206(2) 0.0606(9) Uani d . 1
C C8 0.0526(2) 0.6468(8) 0.3968(3) 0.0859(15) Uani d . 1
H H8 0.0160 0.5394 0.4069 0.103 Uiso calc R 1
C C9 0.0640(3) 0.7988(9) 0.4553(3) 0.0905(15) Uani d . 1
H H9 0.0370 0.7910 0.5058 0.109 Uiso calc R 1
C C10 0.1148(3) 0.9617(8) 0.4398(3) 0.0819(13) Uani d . 1
H H10 0.1197 1.0653 0.4791 0.098 Uiso calc R 1
C C11 0.1578(2) 0.9751(6) 0.3689(2) 0.0574(8) Uani d . 1
H H11 0.1923 1.0868 0.3602 0.069 Uiso calc R 1
C C12 0.15083(17) 0.8184(5) 0.30670(18) 0.0453(7) Uani d . 1
C C13 0.39701(15) 0.6800(3) 0.52212(14) 0.0283(5) Uani d . 1
C C14 0.31557(17) 0.6297(4) 0.47649(16) 0.0375(6) Uani d . 1
H H14 0.2826 0.7252 0.4441 0.045 Uiso calc R 1
C C15 0.28404(19) 0.4379(4) 0.47949(19) 0.0443(7) Uani d . 1
H H15 0.2294 0.4039 0.4496 0.053 Uiso calc R 1
C C16 0.33343(17) 0.2974(4) 0.52667(17) 0.0390(6) Uani d . 1
H H16 0.3123 0.1675 0.5272 0.047 Uiso calc R 1
C C17 0.44164(16) 0.5292(3) 0.57099(15) 0.0294(5) Uani d . 1
H H17 0.4948 0.5605 0.6042 0.035 Uiso calc R 1
Cd Cd1 0.501556(11) 0.93285(2) 0.390115(10) 0.03064(7) Uani d . 1
H H1W 0.608(2) 1.071(5) 0.266(2) 0.046 Uiso d . 1
H H2W 0.606(2) 0.888(5) 0.259(2) 0.046 Uiso d . 1
N N1 0.41152(13) 0.3429(3) 0.57215(13) 0.0322(4) Uani d . 1
O O1 0.38196(12) 0.8145(3) 0.30183(11) 0.0405(4) Uani d . 1
O O2 0.38678(13) 1.1377(3) 0.31050(12) 0.0461(5) Uani d . 1
O O3 0.43274(12) 0.8600(2) 0.51500(10) 0.0336(4) Uani d . 1
O O1W 0.59985(17) 0.9759(3) 0.28914(15) 0.0538(6) 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'
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
O2 C1 O1 . . 120.6(2)
O2 C1 C2 . . 120.5(3)
O1 C1 C2 . . 118.9(2)
C3 C2 C1 . . 113.8(2)
C3 C2 H2A . . 108.8
C1 C2 H2A . . 108.8
C3 C2 H2B . . 108.8
C1 C2 H2B . . 108.8
H2A C2 H2B . . 107.7
C4 C3 C12 . . 118.5(3)
C4 C3 C2 . . 120.8(3)
C12 C3 C2 . . 120.6(3)
C3 C4 C5 . . 121.2(4)
C3 C4 H4 . . 119.4
C5 C4 H4 . . 119.4
C6 C5 C4 . . 121.0(4)
C6 C5 H5 . . 119.5
C4 C5 H5 . . 119.5
C5 C6 C7 . . 119.9(4)
C5 C6 H6 . . 120.0
C7 C6 H6 . . 120.0
C12 C7 C6 . . 119.1(3)
C12 C7 C8 . . 118.8(4)
C6 C7 C8 . . 122.1(4)
C9 C8 C7 . . 120.1(4)
C9 C8 H8 . . 120.0
C7 C8 H8 . . 120.0
C10 C9 C8 . . 120.7(4)
C10 C9 H9 . . 119.7
C8 C9 H9 . . 119.7
C11 C10 C9 . . 121.5(5)
C11 C10 H10 . . 119.3
C9 C10 H10 . . 119.3
C10 C11 C12 . . 120.5(4)
C10 C11 H11 . . 119.8
C12 C11 H11 . . 119.8
C7 C12 C3 . . 120.2(3)
C7 C12 C11 . . 118.5(3)
C3 C12 C11 . . 121.3(3)
O3 C13 C14 . . 121.0(2)
O3 C13 C17 . . 122.1(2)
C14 C13 C17 . . 116.7(2)
C15 C14 C13 . . 119.7(2)
C15 C14 H14 . . 120.1
C13 C14 H14 . . 120.1
C16 C15 C14 . . 119.9(2)
C16 C15 H15 . . 120.1
C14 C15 H15 . . 120.1
N1 C16 C15 . . 121.5(2)
N1 C16 H16 . . 119.2
C15 C16 H16 . . 119.2
N1 C17 C13 . . 123.1(2)
N1 C17 H17 . . 118.4
C13 C17 H17 . . 118.4
O3 Cd1 O1 3_676 . 153.91(7)
O3 Cd1 O1W 3_676 . 96.64(8)
O1 Cd1 O1W . . 98.15(8)
O3 Cd1 N1 3_676 3_666 97.72(7)
O1 Cd1 N1 . 3_666 105.11(7)
O1W Cd1 N1 . 3_666 83.93(8)
O3 Cd1 O3 3_676 . 76.72(7)
O1 Cd1 O3 . . 92.91(6)
O1W Cd1 O3 . . 165.66(8)
N1 Cd1 O3 3_666 . 84.39(6)
O3 Cd1 O2 3_676 . 103.39(7)
O1 Cd1 O2 . . 54.69(6)
O1W Cd1 O2 . . 92.40(8)
N1 Cd1 O2 3_666 . 158.86(7)
O3 Cd1 O2 . . 101.47(6)
C17 N1 C16 . . 119.0(2)
C17 N1 Cd1 . 3_666 125.24(16)
C16 N1 Cd1 . 3_666 112.99(16)
C1 O1 Cd1 . . 95.81(15)
C1 O2 Cd1 . . 88.89(16)
C13 O3 Cd1 . 3_676 132.39(14)
C13 O3 Cd1 . . 118.14(14)
Cd1 O3 Cd1 3_676 . 103.28(7)
Cd1 O1W H1W . . 126(3)
Cd1 O1W H2W . . 117(2)
H1W O1W H2W . . 109(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
C1 O2 . 1.252(3)
C1 O1 . 1.259(3)
C1 C2 . 1.513(4)
C2 C3 . 1.504(4)
C2 H2A . 0.9700
C2 H2B . 0.9700
C3 C4 . 1.369(4)
C3 C12 . 1.427(4)
C4 C5 . 1.406(6)
C4 H4 . 0.9300
C5 C6 . 1.355(6)
C5 H5 . 0.9300
C6 C7 . 1.416(6)
C6 H6 . 0.9300
C7 C12 . 1.405(4)
C7 C8 . 1.428(6)
C8 C9 . 1.375(7)
C8 H8 . 0.9300
C9 C10 . 1.371(7)
C9 H9 . 0.9300
C10 C11 . 1.347(5)
C10 H10 . 0.9300
C11 C12 . 1.435(5)
C11 H11 . 0.9300
C13 O3 . 1.334(3)
C13 C14 . 1.392(3)
C13 C17 . 1.401(3)
C14 C15 . 1.377(4)
C14 H14 . 0.9300
C15 C16 . 1.371(4)
C15 H15 . 0.9300
C16 N1 . 1.342(3)
C16 H16 . 0.9300
C17 N1 . 1.334(3)
C17 H17 . 0.9300
Cd1 O3 3_676 2.1992(17)
Cd1 O1 . 2.2931(17)
Cd1 O1W . 2.293(2)
Cd1 N1 3_666 2.310(2)
Cd1 O3 . 2.3620(16)
Cd1 O2 . 2.4455(19)
N1 Cd1 3_666 2.310(2)
O3 Cd1 3_676 2.1992(17)
O1W H1W . 0.75(3)
O1W H2W . 0.77(3)
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 H1W O1 2_655 0.75(3) 1.97(3) 2.720(3) 174(4)
O1W H2W O2 2_645 0.77(3) 2.02(3) 2.783(3) 173(3)
