#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:31:37 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179583 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/48/4504897.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_4504897
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                 106.992(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.4291(9)
_cell_length_b                   6.0983(5)
_cell_length_c                   15.2762(13)
_cell_measurement_temperature    293(2)
_cell_volume                     929.15(14)
_computing_cell_refinement
'SAINT-PLUS for Windows NT, Ver. 6.0, Bruker AXS Inc., 1997'
_computing_data_collection       'SMART for Windows NT, Bruker AXS Inc., 1998'
_computing_data_reduction
'SAINT-PLUS for Windows NT, Ver. 6.0, Bruker AXS Inc., 1997'
_computing_molecular_graphics
'XP-Interactive Molecular Graphics, Ver. 6.10, Bruker AXS Inc., 2000'
_computing_publication_material  'SHELXTL-Bruker AXS Inc., 1998'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.931
_diffrn_measured_fraction_theta_max 0.931
_diffrn_measurement_device_type  'Bruker Apex CCD'
_diffrn_measurement_method       '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  0.0166
_diffrn_reflns_av_sigmaI/netI    0.0225
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            5522
_diffrn_reflns_theta_full        28.21
_diffrn_reflns_theta_max         28.21
_diffrn_reflns_theta_min         2.04
_exptl_absorpt_coefficient_mu    4.588
_exptl_absorpt_correction_T_max  0.632
_exptl_absorpt_correction_T_min  0.467
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    3.030
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rhombic
_exptl_crystal_F_000             792
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.854
_refine_diff_density_min         -0.561
_refine_diff_density_rms         0.119
_refine_ls_extinction_coef       0.00052(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     154
_refine_ls_number_reflns         2126
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.0244
_refine_ls_R_factor_gt           0.0220
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0251P)²+0.3085P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0498
_refine_ls_wR_factor_ref         0.0508
_reflns_number_gt                1989
_reflns_number_total             2126
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg049610rsi20041118_062723.cif
_cod_data_source_block           complex2
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4504897
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
Cd1 Cd 0.52491(2) 0.79042(3) 1.312057(15) 0.01772(8) Uani 1 1 d .
Cd2 Cd 0.56953(2) 0.76824(3) 1.060454(14) 0.01575(8) Uani 1 1 d .
O1 O 0.5740(2) 0.6115(4) 1.19771(13) 0.0186(4) Uani 1 1 d D
H1 H 0.6561(15) 0.580(7) 1.218(3) 0.057(14) Uiso 1 1 d D
O2 O 0.5551(2) 0.9419(3) 0.92396(13) 0.0169(4) Uani 1 1 d D
H2 H 0.6338(16) 0.992(5) 0.934(2) 0.026(10) Uiso 1 1 d D
O3 O 0.6231(2) 0.4279(4) 1.00906(15) 0.0275(5) Uani 1 1 d .
O4 O 0.7838(2) 0.2017(3) 0.99574(16) 0.0264(5) Uani 1 1 d .
O5 O 1.2598(2) 0.4052(4) 1.15114(15) 0.0286(5) Uani 1 1 d .
O6 O 1.2983(3) 0.6941(4) 1.24489(18) 0.0361(6) Uani 1 1 d .
N1 N 0.8039(3) 0.7247(4) 1.10016(18) 0.0190(5) Uani 1 1 d .
C1 C 0.8486(3) 0.5331(5) 1.07724(19) 0.0182(6) Uani 1 1 d .
C2 C 0.9833(3) 0.4796(5) 1.10179(18) 0.0183(6) Uani 1 1 d .
H2A H 1.0110 0.3452 1.0849 0.022 Uiso 1 1 calc R
C3 C 1.0771(3) 0.6298(5) 1.15215(19) 0.0194(6) Uani 1 1 d .
C4 C 1.0301(3) 0.8291(6) 1.1737(2) 0.0250(7) Uani 1 1 d .
H4A H 1.0898 0.9337 1.2067 0.030 Uiso 1 1 calc R
C5 C 0.8942(3) 0.8713(5) 1.1459(2) 0.0217(6) Uani 1 1 d .
H5A H 0.8641 1.0071 1.1595 0.026 Uiso 1 1 calc R
C6 C 0.7448(3) 0.3722(5) 1.02259(19) 0.0198(6) Uani 1 1 d .
C7 C 1.2241(3) 0.5729(5) 1.1846(2) 0.0220(6) Uani 1 1 d .
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
O2 Cd1 O1 126.31(8) 4_576 2_657
O2 Cd1 O1 106.38(8) 4_576 .
O1 Cd1 O1 126.17(6) 2_657 .
O2 Cd1 O5 95.80(8) 4_576 2_757
O1 Cd1 O5 98.83(8) 2_657 2_757
O1 Cd1 O5 84.72(8) . 2_757
O2 Cd1 O6 94.39(9) 4_576 1_455
O1 Cd1 O6 78.55(9) 2_657 1_455
O1 Cd1 O6 88.16(8) . 1_455
O5 Cd1 O6 168.89(9) 2_757 1_455
O2 Cd2 O1 95.09(7) 3_677 .
O2 Cd2 O2 81.24(7) 3_677 .
O1 Cd2 O2 176.30(7) . .
O2 Cd2 O3 90.21(8) 3_677 3_667
O1 Cd2 O3 89.26(8) . 3_667
O2 Cd2 O3 90.24(8) . 3_667
O2 Cd2 O3 159.02(8) 3_677 .
O1 Cd2 O3 89.66(8) . .
O2 Cd2 O3 93.60(8) . .
O3 Cd2 O3 69.39(9) 3_667 .
O2 Cd2 N1 130.56(8) 3_677 .
O1 Cd2 N1 88.58(8) . .
O2 Cd2 N1 94.19(8) . .
O3 Cd2 N1 139.19(8) 3_667 .
O3 Cd2 N1 69.86(8) . .
O2 Cd2 Cd2 41.23(5) 3_677 3_677
O1 Cd2 Cd2 136.32(6) . 3_677
O2 Cd2 Cd2 40.01(5) . 3_677
O3 Cd2 Cd2 90.30(6) 3_667 3_677
O3 Cd2 Cd2 130.49(6) . 3_677
N1 Cd2 Cd2 118.15(6) . 3_677
Cd1 O1 Cd1 106.07(8) 2_647 .
Cd1 O1 Cd2 115.20(9) 2_647 .
Cd1 O1 Cd2 124.16(10) . .
Cd1 O1 H1 103(3) 2_647 .
Cd1 O1 H1 105(3) . .
Cd2 O1 H1 100(3) . .
Cd1 O2 Cd2 129.88(9) 4_575 3_677
Cd1 O2 Cd2 111.62(9) 4_575 .
Cd2 O2 Cd2 98.76(7) 3_677 .
Cd1 O2 H2 107(2) 4_575 .
Cd2 O2 H2 105(2) 3_677 .
Cd2 O2 H2 101(2) . .
C6 O3 Cd2 128.9(2) . 3_667
C6 O3 Cd2 120.44(19) . .
Cd2 O3 Cd2 110.61(8) 3_667 .
C7 O5 Cd1 123.0(2) . 2_747
C7 O6 Cd1 142.2(2) . 1_655
C5 N1 C1 118.2(3) . .
C5 N1 Cd2 125.3(2) . .
C1 N1 Cd2 116.4(2) . .
N1 C1 C2 122.5(3) . .
N1 C1 C6 117.4(3) . .
C2 C1 C6 120.1(3) . .
C1 C2 C3 119.2(3) . .
C1 C2 H2A 120.4 . .
C3 C2 H2A 120.4 . .
C4 C3 C2 117.8(3) . .
C4 C3 C7 121.3(3) . .
C2 C3 C7 120.8(3) . .
C5 C4 C3 119.6(3) . .
C5 C4 H4A 120.2 . .
C3 C4 H4A 120.2 . .
N1 C5 C4 122.6(3) . .
N1 C5 H5A 118.7 . .
C4 C5 H5A 118.7 . .
O4 C6 O3 125.7(3) . .
O4 C6 C1 118.6(3) . .
O3 C6 C1 115.7(3) . .
O5 C7 O6 126.1(3) . .
O5 C7 C3 116.8(3) . .
O6 C7 C3 117.1(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O2 2.1713(19) 4_576
Cd1 O1 2.198(2) 2_657
Cd1 O1 2.242(2) .
Cd1 O5 2.261(2) 2_757
Cd1 O6 2.359(3) 1_455
Cd2 O2 2.248(2) 3_677
Cd2 O1 2.292(2) .
Cd2 O2 2.304(2) .
Cd2 O3 2.312(2) 3_667
Cd2 O3 2.343(2) .
Cd2 N1 2.355(3) .
Cd2 Cd2 3.4554(4) 3_677
O1 Cd1 2.198(2) 2_647
O1 H1 0.842(10) .
O2 Cd1 2.1713(19) 4_575
O2 Cd2 2.248(2) 3_677
O2 H2 0.845(10) .
O3 C6 1.272(4) .
O3 Cd2 2.312(2) 3_667
O4 C6 1.230(4) .
O5 C7 1.248(4) .
O5 Cd1 2.261(2) 2_747
O6 C7 1.255(4) .
O6 Cd1 2.359(2) 1_655
N1 C5 1.337(4) .
N1 C1 1.342(4) .
C1 C2 1.383(4) .
C1 C6 1.518(4) .
C2 C3 1.396(4) .
C2 H2A 0.9300 .
C3 C4 1.386(4) .
C3 C7 1.508(4) .
C4 C5 1.380(4) .
C4 H4A 0.9300 .
C5 H5A 0.9300 .
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 0.842(10) 2.44(4) 2.888(3) 114(3) 2_747
O2 H2 O4 0.845(10) 2.027(18) 2.806(3) 153(3) 1_565
