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#$Date: 2016-03-24 02:54:37 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179603 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/67/4506782.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_4506782
loop_
_publ_author_name
'Kundu, Tanay'
'Sahoo, Subash Chandra'
'Banerjee, Rahul'
_publ_section_title
;
 Variable Water Adsorption in Amino Acid Derivative Based Homochiral Metal
 Organic Frameworks
;
_journal_issue                   9
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              4633
_journal_paper_doi               10.1021/cg3008443
_journal_volume                  12
_journal_year                    2012
_chemical_absolute_configuration syn
_chemical_compound_source        synthesized
_chemical_formula_moiety         'C9 H11 Cd Cl N2 O3, O'
_chemical_formula_sum            'C9 H11 Cd Cl N2 O4'
_chemical_formula_weight         359.06
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      19
_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                   5.8751(17)
_cell_length_b                   15.067(4)
_cell_length_c                   16.416(5)
_cell_measurement_reflns_used    5183
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.81
_cell_measurement_theta_min      2.7
_cell_volume                     1453.1(7)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0292
_diffrn_reflns_av_sigmaI/netI    0.0225
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            16639
_diffrn_reflns_theta_full        27.81
_diffrn_reflns_theta_max         27.81
_diffrn_reflns_theta_min         2.48
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.689
_exptl_absorpt_correction_T_max  0.844
_exptl_absorpt_correction_T_min  0.673
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Blessing, Acta Cryst. (1995) A51 33-38'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.641
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             704
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.004
_refine_diff_density_min         -0.543
_refine_diff_density_rms         0.118
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.0009(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     158
_refine_ls_number_reflns         3420
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.097
_refine_ls_R_factor_all          0.0341
_refine_ls_R_factor_gt           0.0336
_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)+(0.0609P)²+1.6195P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0952
_refine_ls_wR_factor_ref         0.0956
_reflns_number_gt                3389
_reflns_number_total             3420
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg3008443_si_002.cif
_cod_data_source_block           2a
_cod_database_code               4506782
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_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 -0.11300(5) 0.588595(18) 0.536339(16) 0.02143(10) Uani 1 1 d .
Cl1 Cl -0.4009(2) 0.46916(8) 0.53259(9) 0.0409(3) Uani 1 1 d .
C9 C 0.3865(7) 0.5877(3) 0.7457(3) 0.0284(8) Uani 1 1 d .
H2 H 0.5292 0.6129 0.7539 0.034 Uiso 1 1 calc R
N2 N 0.0689(6) 0.5624(3) 0.6567(2) 0.0259(8) Uani 1 1 d .
C5 C 0.2810(8) 0.5399(3) 0.8073(3) 0.0242(9) Uani 1 1 d .
C8 C 0.2762(8) 0.5973(3) 0.6718(3) 0.0281(9) Uani 1 1 d .
H1 H 0.3480 0.6294 0.6308 0.034 Uiso 1 1 calc R
C7 C -0.0327(8) 0.5181(3) 0.7171(3) 0.0276(9) Uani 1 1 d .
H5 H -0.1771 0.4949 0.7078 0.033 Uiso 1 1 calc R
C6 C 0.0648(8) 0.5050(3) 0.7924(3) 0.0301(10) Uani 1 1 d .
H4 H -0.0119 0.4734 0.8326 0.036 Uiso 1 1 calc R
N1 N 0.1443(6) 0.5579(2) 0.4298(2) 0.0219(7) Uani 1 1 d .
H2A H 0.2867 0.5546 0.4514 0.026 Uiso 1 1 calc R
C4 C 0.0977(9) 0.4736(3) 0.3864(3) 0.0298(9) Uani 1 1 d .
H6A H -0.0647 0.4700 0.3763 0.036 Uiso 1 1 calc R
H6B H 0.1373 0.4249 0.4224 0.036 Uiso 1 1 calc R
O1 O 0.1636(5) 0.7074(2) 0.51238(17) 0.0245(6) Uani 1 1 d .
C2 C 0.1290(7) 0.6405(3) 0.3811(2) 0.0213(7) Uani 1 1 d .
H8 H 0.2423 0.6387 0.3373 0.026 Uiso 1 1 calc R
O3 O -0.2805(5) 0.6448(2) 0.4054(2) 0.0261(6) Uani 1 1 d .
C1 C -0.1075(8) 0.6511(3) 0.3442(2) 0.0256(8) Uani 1 1 d .
H2C H -0.1181 0.7083 0.3173 0.031 Uiso 1 1 calc R
H1B H -0.1315 0.6054 0.3035 0.031 Uiso 1 1 calc R
C3 C 0.1787(7) 0.7196(3) 0.4368(2) 0.0205(8) Uani 1 1 d .
O2 O 0.2181(5) 0.7917(2) 0.40236(19) 0.0257(6) Uani 1 1 d .
H1C H -0.310(10) 0.690(4) 0.429(4) 0.028(14) Uiso 1 1 d .
O4 O 0.186(5) 0.6803(16) 0.1509(11) 0.409(17) 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'
Cl Cl 0.1484 0.1585 '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
N2 Cd1 O2 87.65(13) . 4_466
N2 Cd1 N1 107.95(14) . .
O2 Cd1 N1 139.29(11) 4_466 .
N2 Cd1 O1 87.41(12) . .
O2 Cd1 O1 77.45(11) 4_466 .
N1 Cd1 O1 66.36(11) . .
N2 Cd1 Cl1 102.49(10) . .
O2 Cd1 Cl1 106.73(9) 4_466 .
N1 Cd1 Cl1 106.11(9) . .
O1 Cd1 Cl1 169.28(7) . .
N2 Cd1 O3 169.60(12) . .
O2 Cd1 O3 86.61(11) 4_466 .
N1 Cd1 O3 71.48(12) . .
O1 Cd1 O3 82.88(10) . .
Cl1 Cd1 O3 87.48(8) . .
C8 C9 C5 119.0(4) . .
C7 N2 C8 117.4(4) . .
C7 N2 Cd1 121.3(3) . .
C8 N2 Cd1 121.0(3) . .
C9 C5 C6 118.3(4) . .
C9 C5 C4 119.4(4) . 2_565
C6 C5 C4 122.3(4) . 2_565
N2 C8 C9 122.9(4) . .
N2 C7 C6 123.5(4) . .
C7 C6 C5 118.8(4) . .
C4 N1 C2 116.7(3) . .
C4 N1 Cd1 114.0(3) . .
C2 N1 Cd1 101.3(2) . .
N1 C4 C5 116.5(4) . 2_564
C3 O1 Cd1 108.2(3) . .
N1 C2 C1 110.9(3) . .
N1 C2 C3 108.7(3) . .
C1 C2 C3 109.3(3) . .
C1 O3 Cd1 110.2(3) . .
O3 C1 C2 111.2(3) . .
O2 C3 O1 126.1(4) . .
O2 C3 C2 116.3(3) . .
O1 C3 C2 117.5(4) . .
C3 O2 Cd1 124.6(3) . 4_566
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 N2 2.280(4) .
Cd1 O2 2.291(3) 4_466
Cd1 N1 2.357(4) .
Cd1 O1 2.449(3) .
Cd1 Cl1 2.4703(13) .
Cd1 O3 2.511(3) .
C9 C8 1.382(6) .
C9 C5 1.388(6) .
N2 C7 1.336(6) .
N2 C8 1.350(6) .
C5 C6 1.396(6) .
C5 C4 1.496(6) 2_565
C7 C6 1.377(6) .
N1 C4 1.481(5) .
N1 C2 1.483(5) .
C4 C5 1.496(6) 2_564
O1 C3 1.258(5) .
C2 C1 1.524(6) .
C2 C3 1.530(5) .
O3 C1 1.432(5) .
C3 O2 1.246(5) .
O2 Cd1 2.291(3) 4_566
