#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:31:37 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179583 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/48/4504898.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4504898
loop_
_publ_author_name
'Tong, Ming-Liang'
'Hu, Sheng'
'Wang, Jing'
'Kitagawa, Susumu'
'Ng, Seik Weng'
_publ_section_title
;
 Supramolecular Isomerism in Cadmium Hydroxide Phases.
 Temperature-Dependent Synthesis and Structure of Photoluminescent
 Coordination Polymers of α- and β-Cd2(OH)2(2,4-pyda)
;
_journal_issue                   3
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              837
_journal_paper_doi               10.1021/cg049610r
_journal_volume                  5
_journal_year                    2005
_chemical_formula_sum            'C7 H5 Cd2 N O6'
_chemical_formula_weight         423.92
_chemical_name_systematic
; 
 ? 
;
_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                 94.643(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.523(6)
_cell_length_b                   11.065(8)
_cell_length_c                   8.061(4)
_cell_measurement_temperature    293(2)
_cell_volume                     935.5(10)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku, 2002)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'ORTEP-II (Johnson, 1976)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.932
_diffrn_measured_fraction_theta_max 0.932
_diffrn_measurement_device_type  'Rigaku Mercury CCD'
_diffrn_measurement_method       'ω scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating-anode generator'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0225
_diffrn_reflns_av_sigmaI/netI    0.0438
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            4937
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         3.13
_exptl_absorpt_coefficient_mu    4.557
_exptl_absorpt_correction_T_max  0.634
_exptl_absorpt_correction_T_min  0.524
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku, 2002)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    3.010
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rhombic
_exptl_crystal_F_000             792
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.683
_refine_diff_density_min         -0.825
_refine_diff_density_rms         0.141
_refine_ls_extinction_coef       0.0025(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.261
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     148
_refine_ls_number_reflns         2009
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.260
_refine_ls_R_factor_all          0.0245
_refine_ls_R_factor_gt           0.0211
_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)+(0.0000P)²+2.3658P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0612
_refine_ls_wR_factor_ref         0.0725
_reflns_number_gt                1905
_reflns_number_total             2009
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg049610rsi20041118_062723.cif
_cod_data_source_block           complex3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' 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      P2(1)/c
_cod_database_code               4504898
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_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Cd2 Cd 0.39767(3) 0.47303(2) 0.65287(4) 0.01557(12) Uani 1 1 d .
Cd1 Cd 0.39014(3) 0.76300(2) 0.49889(4) 0.01488(12) Uani 1 1 d .
O1 O 0.4041(3) 0.5702(3) 0.4102(4) 0.0157(5) Uani 1 1 d D
H1 H 0.348(4) 0.560(5) 0.330(5) 0.024(14) Uiso 1 1 d D
O2 O 0.4315(3) 0.6620(3) 0.7528(3) 0.0168(6) Uani 1 1 d D
H2 H 0.5122(11) 0.666(6) 0.766(9) 0.050(19) Uiso 1 1 d D
O3 O 0.4205(3) 0.3558(3) 0.8928(4) 0.0208(6) Uani 1 1 d .
O4 O 0.3165(3) 0.2185(4) 1.0294(6) 0.0455(11) Uani 1 1 d .
O5 O -0.1620(3) 0.2482(3) 1.0121(5) 0.0284(8) Uani 1 1 d .
O6 O -0.2541(3) 0.4061(3) 0.8888(4) 0.0225(6) Uani 1 1 d .
N1 N 0.2005(3) 0.4505(3) 0.7551(4) 0.0156(7) Uani 1 1 d .
C1 C 0.1941(4) 0.3619(3) 0.8680(5) 0.0158(7) Uani 1 1 d .
C2 C 0.0801(4) 0.3230(4) 0.9246(5) 0.0185(8) Uani 1 1 d .
H2A H 0.0789 0.2598 1.0005 0.022 Uiso 1 1 calc R
C3 C -0.0323(4) 0.3799(3) 0.8661(5) 0.0158(8) Uani 1 1 d .
C4 C -0.0265(4) 0.4732(4) 0.7526(5) 0.0197(8) Uani 1 1 d .
H4 H -0.1001 0.5137 0.7126 0.024 Uiso 1 1 calc R
C5 C 0.0913(2) 0.5055(2) 0.6992(3) 0.0196(8) Uani 1 1 d .
H5 H 0.0946 0.5675 0.6218 0.024 Uiso 1 1 calc R
C6 C 0.3199(2) 0.3069(2) 0.9364(3) 0.0195(8) Uani 1 1 d R
C7 C -0.1570(2) 0.3414(2) 0.9271(3) 0.0205(8) Uani 1 1 d R
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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O1 Cd2 O1 78.99(11) . 3_666
O1 Cd2 O2 81.49(11) . .
O1 Cd2 O2 98.96(10) 3_666 .
O1 Cd2 N1 117.12(11) . .
O1 Cd2 N1 160.00(11) 3_666 .
O2 Cd2 N1 95.35(11) . .
O1 Cd2 O3 170.65(10) . .
O1 Cd2 O3 91.98(10) 3_666 .
O2 Cd2 O3 102.53(11) . .
N1 Cd2 O3 71.21(11) . .
O1 Cd2 O4 95.40(14) . 4_565
O1 Cd2 O4 91.35(12) 3_666 4_565
O2 Cd2 O4 168.41(12) . 4_565
N1 Cd2 O4 76.05(12) . 4_565
O3 Cd2 O4 82.26(15) . 4_565
O1 Cd2 Cd1 40.34(7) . .
O1 Cd2 Cd1 96.42(7) 3_666 .
O2 Cd2 Cd1 42.55(8) . .
N1 Cd2 Cd1 103.57(8) . .
O3 Cd2 Cd1 144.94(8) . .
O4 Cd2 Cd1 131.26(13) 4_565 .
O1 Cd2 Cd2 39.50(7) . 3_666
O1 Cd2 Cd2 39.49(7) 3_666 3_666
O2 Cd2 Cd2 90.29(8) . 3_666
N1 Cd2 Cd2 154.73(9) . 3_666
O3 Cd2 Cd2 131.43(8) . 3_666
O4 Cd2 Cd2 94.37(10) 4_565 3_666
Cd1 Cd2 Cd2 65.083(14) . 3_666
O2 Cd1 O1 92.73(11) 4_575 .
O2 Cd1 O2 157.07(14) 4_575 .
O1 Cd1 O2 79.25(11) . .
O2 Cd1 O3 86.95(11) 4_575 2_656
O1 Cd1 O3 117.13(11) . 2_656
O2 Cd1 O3 77.96(11) . 2_656
O2 Cd1 O6 105.07(11) 4_575 2_556
O1 Cd1 O6 144.19(10) . 2_556
O2 Cd1 O6 93.47(11) . 2_556
O3 Cd1 O6 94.98(11) 2_656 2_556
O2 Cd1 O5 105.07(12) 4_575 2_556
O1 Cd1 O5 90.83(10) . 2_556
O2 Cd1 O5 96.56(12) . 2_556
O3 Cd1 O5 149.33(11) 2_656 2_556
O6 Cd1 O5 54.89(11) 2_556 2_556
O2 Cd1 C7 108.82(9) 4_575 2_556
O1 Cd1 C7 117.04(9) . 2_556
O2 Cd1 C7 93.89(9) . 2_556
O3 Cd1 C7 122.27(10) 2_656 2_556
O6 Cd1 C7 27.77(9) 2_556 2_556
O5 Cd1 C7 27.22(9) 2_556 2_556
O2 Cd1 Cd2 132.00(7) 4_575 .
O1 Cd1 Cd2 39.88(8) . .
O2 Cd1 Cd2 40.72(7) . .
O3 Cd1 Cd2 106.26(8) 2_656 .
O6 Cd1 Cd2 118.93(8) 2_556 .
O5 Cd1 Cd2 86.75(8) 2_556 .
C7 Cd1 Cd2 102.33(6) 2_556 .
Cd2 O1 Cd2 101.01(11) . 3_666
Cd2 O1 Cd1 99.78(12) . .
Cd2 O1 Cd1 111.06(12) 3_666 .
Cd2 O1 H1 122(4) . .
Cd2 O1 H1 114(4) 3_666 .
Cd1 O1 H1 108(4) . .
Cd1 O2 Cd2 128.79(13) 4_576 .
Cd1 O2 Cd1 124.42(13) 4_576 .
Cd2 O2 Cd1 96.72(11) . .
Cd1 O2 H2 98(5) 4_576 .
Cd2 O2 H2 103(5) . .
Cd1 O2 H2 102(5) . .
C6 O3 Cd2 116.0(2) . .
C6 O3 Cd1 114.5(2) . 2_646
Cd2 O3 Cd1 125.53(13) . 2_646
C6 O4 Cd2 154.2(3) . 4_566
C7 O5 Cd1 90.6(2) . 2_546
C7 O6 Cd1 91.7(2) . 2_546
C1 N1 C5 118.0(3) . .
C1 N1 Cd2 114.6(2) . .
C5 N1 Cd2 126.9(2) . .
N1 C1 C2 122.8(4) . .
N1 C1 C6 116.7(3) . .
C2 C1 C6 120.5(3) . .
C1 C2 C3 118.9(4) . .
C1 C2 H2A 120.5 . .
C3 C2 H2A 120.5 . .
C4 C3 C2 118.7(4) . .
C4 C3 C7 121.0(3) . .
C2 C3 C7 120.3(3) . .
C3 C4 C5 119.0(3) . .
C3 C4 H4 120.5 . .
C5 C4 H4 120.5 . .
N1 C5 C4 122.6(3) . .
N1 C5 H5 118.7 . .
C4 C5 H5 118.7 . .
O4 C6 O3 125.0(3) . .
O4 C6 C1 118.1(3) . .
O3 C6 C1 116.9(3) . .
O5 C7 O6 122.3(3) . .
O5 C7 C3 119.6(3) . .
O6 C7 C3 118.0(3) . .
O5 C7 Cd1 62.20(19) . 2_546
O6 C7 Cd1 60.50(17) . 2_546
C3 C7 Cd1 173.4(2) . 2_546
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd2 O1 2.238(3) .
Cd2 O1 2.238(3) 3_666
Cd2 O2 2.259(3) .
Cd2 N1 2.307(4) .
Cd2 O3 2.325(3) .
Cd2 O4 2.464(4) 4_565
Cd2 Cd1 3.439(2) .
Cd2 Cd2 3.4536(14) 3_666
Cd1 O2 2.225(3) 4_575
Cd1 O1 2.259(3) .
Cd1 O2 2.342(3) .
Cd1 O3 2.347(3) 2_656
Cd1 O6 2.363(3) 2_556
Cd1 O5 2.401(4) 2_556
Cd1 C7 2.714(3) 2_556
O1 Cd2 2.238(3) 3_666
O1 H1 0.847(10) .
O2 Cd1 2.225(3) 4_576
O2 H2 0.848(10) .
O3 C6 1.264(4) .
O3 Cd1 2.347(3) 2_646
O4 C6 1.235(4) .
O4 Cd2 2.464(4) 4_566
O5 C7 1.242(4) .
O5 Cd1 2.401(4) 2_546
O6 C7 1.265(4) .
O6 Cd1 2.363(3) 2_546
N1 C1 1.343(5) .
N1 C5 1.346(4) .
C1 C2 1.387(5) .
C1 C6 1.519(4) .
C2 C3 1.388(6) .
C2 H2A 0.9300 .
C3 C4 1.385(6) .
C3 C7 1.499(4) .
C4 C5 1.391(5) .
C4 H4 0.9300 .
C5 H5 0.9300 .
C7 Cd1 2.714(3) 2_546
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1 H1 O6 0.847(10) 1.99(2) 2.785(4) 157(5) 3_566
