#------------------------------------------------------------------------------
#$Date: 2016-03-26 19:49:26 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180450 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/19/7211954.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_7211954
loop_
_publ_author_name
'Zheng, Bo'
'Bai, Junfeng'
'Zhang, Zhuxiu'
_publ_section_title
;
 pH-Controlled change of the coordination modes of the highly symmetrical
 multitopic ligand and metal--oxygen arrays for constructing coordination
 assemblies
;
_journal_issue                   1
_journal_name_full               CrystEngComm
_journal_page_first              49
_journal_paper_doi               10.1039/b917258k
_journal_volume                  12
_journal_year                    2010
_chemical_formula_moiety         'C2 H Cd O3'
_chemical_formula_sum            'C2 H Cd O3'
_chemical_formula_weight         185.43
_chemical_name_systematic
;
?
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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            8
_cell_length_a                   6.8958(3)
_cell_length_b                   5.8147(3)
_cell_length_c                   15.8331(8)
_cell_measurement_reflns_used    2350
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      28.288
_cell_measurement_theta_min      2.573
_cell_volume                     634.86(5)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker Smart Aepex CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0607
_diffrn_reflns_av_sigmaI/netI    0.0343
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -8
_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            3062
_diffrn_reflns_theta_full        25.99
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         2.57
_exptl_absorpt_coefficient_mu    6.680
_exptl_absorpt_correction_T_max  0.251
_exptl_absorpt_correction_T_min  0.159
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS(Brucker, 2000)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    3.880
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             680
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.951
_refine_diff_density_min         -0.983
_refine_diff_density_rms         0.267
_refine_ls_extinction_coef       0.0160(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     56
_refine_ls_number_reflns         625
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0251
_refine_ls_R_factor_gt           0.0200
_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)+(0.0219P)²+0.5382P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0441
_refine_ls_wR_factor_ref         0.0447
_reflns_number_gt                597
_reflns_number_total             625
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b917258k.txt
_cod_data_source_block           1
_cod_database_code               7211954
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'
'-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_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
O2 O 0.3502(3) 0.3085(4) 0.39203(14) 0.0173(5) Uani 1 1 d .
C2 C 0.4331(4) 0.4142(6) 0.4516(2) 0.0132(6) Uani 1 1 d .
Cd1 Cd 0.39710(3) 0.96733(4) 0.309487(13) 0.01213(15) Uani 1 1 d .
O1 O 0.5895(3) 0.7881(5) 0.40924(15) 0.0203(6) Uani 1 1 d .
O3 O 0.3368(3) 0.6480(4) 0.23362(13) 0.0129(4) Uani 1 1 d .
H3A H 0.2726 0.7014 0.1820 0.016 Uiso 1 1 calc R
C1 C 0.5391(4) 0.6303(5) 0.45871(18) 0.0138(6) Uani 1 1 d .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
O2 0.0195(11) 0.0151(13) 0.0174(11) -0.0051(9) -0.0076(9) 0.0028(10)
C2 0.0123(14) 0.0126(15) 0.0146(14) -0.0007(12) -0.0003(11) 0.0031(12)
Cd1 0.01101(19) 0.0107(2) 0.01472(18) 0.00048(8) 0.00029(7) -0.00050(8)
O1 0.0187(12) 0.0211(14) 0.0211(12) 0.0101(10) -0.0041(9) -0.0047(9)
O3 0.0131(10) 0.0108(11) 0.0150(10) -0.0010(8) 0.0017(8) 0.0001(8)
C1 0.0096(14) 0.0174(17) 0.0144(14) 0.0001(11) -0.0008(12) 0.0028(12)
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'
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
C2 O2 Cd1 123.7(2) . 8_655
C2 O2 Cd1 138.5(2) . 1_545
Cd1 O2 Cd1 96.92(8) 8_655 1_545
O2 C2 C1 134.6(3) . 5_666
O2 C2 C1 134.7(3) . .
C1 C2 C1 90.7(3) 5_666 .
O3 Cd1 O3 112.26(5) 3_655 .
O3 Cd1 O3 101.87(7) 3_655 8_665
O3 Cd1 O3 88.17(7) . 8_665
O3 Cd1 O1 87.07(8) 3_655 .
O3 Cd1 O1 95.66(9) . .
O3 Cd1 O1 168.16(8) 8_665 .
O3 Cd1 O2 163.87(8) 3_655 8_665
O3 Cd1 O2 80.66(7) . 8_665
O3 Cd1 O2 87.72(8) 8_665 8_665
O1 Cd1 O2 81.88(8) . 8_665
O3 Cd1 O2 83.55(8) 3_655 1_565
O3 Cd1 O2 161.59(8) . 1_565
O3 Cd1 O2 79.03(8) 8_665 1_565
O1 Cd1 O2 94.48(9) . 1_565
O2 Cd1 O2 85.63(7) 8_665 1_565
C1 O1 Cd1 126.65(19) . .
Cd1 O3 Cd1 113.67(9) 3_645 .
Cd1 O3 Cd1 122.07(10) 3_645 8_655
Cd1 O3 Cd1 103.34(8) . 8_655
Cd1 O3 H3A 105.5 3_645 .
Cd1 O3 H3A 105.5 . .
Cd1 O3 H3A 105.5 8_655 .
O1 C1 C2 134.6(3) . 5_666
O1 C1 C2 136.1(3) . .
C2 C1 C2 89.3(3) 5_666 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O2 C2 1.263(4) .
O2 Cd1 2.339(2) 8_655
O2 Cd1 2.397(2) 1_545
C2 C1 1.456(4) 5_666
C2 C1 1.458(5) .
Cd1 O3 2.222(2) 3_655
Cd1 O3 2.250(2) .
Cd1 O3 2.269(2) 8_665
Cd1 O1 2.311(2) .
Cd1 O2 2.339(2) 8_665
Cd1 O2 2.397(2) 1_565
O1 C1 1.255(4) .
O3 Cd1 2.222(2) 3_645
O3 Cd1 2.269(2) 8_655
O3 H3A 0.9800 .
C1 C2 1.456(4) 5_666
