#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:54:37 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179603 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/67/4506784.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_4506784
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         'C10 H13 Cd Cl N2 O3, 2(O)'
_chemical_formula_sum            'C10 H13 Cd Cl N2 O5'
_chemical_formula_weight         389.08
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                 110.5280(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.9060(7)
_cell_length_b                   10.7338(10)
_cell_length_c                   8.9647(8)
_cell_measurement_reflns_used    7403
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.42
_cell_measurement_theta_min      2.43
_cell_volume                     712.45(11)
_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  0.0224
_diffrn_reflns_av_sigmaI/netI    0.0464
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            5993
_diffrn_reflns_theta_full        25.42
_diffrn_reflns_theta_max         25.42
_diffrn_reflns_theta_min         2.43
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.736
_exptl_absorpt_correction_T_max  0.841
_exptl_absorpt_correction_T_min  0.666
_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    1.814
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             384.0
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.428
_refine_diff_density_min         -0.596
_refine_diff_density_rms         0.105
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.02(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     179
_refine_ls_number_reflns         2583
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0190
_refine_ls_R_factor_gt           0.0189
_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)+(0.0050P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0501
_refine_ls_wR_factor_ref         0.0501
_reflns_number_gt                2571
_reflns_number_total             2583
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg3008443_si_002.cif
_cod_data_source_block           3a
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               4506784
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, 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 0.49672(2) 0.98452(3) 0.141522(18) 0.01916(6) Uani 1 1 d .
Cl1 Cl 0.27835(11) 0.94019(8) 0.28360(11) 0.03448(18) Uani 1 1 d .
O18 O 0.7061(2) 0.9921(3) -0.0110(2) 0.0274(4) Uani 1 1 d .
N1 N 0.3294(3) 0.9891(4) -0.1304(2) 0.0178(4) Uani 1 1 d .
H1A H 0.3254 1.0682 -0.1681 0.021 Uiso 1 1 calc R
O16 O 0.5071(3) 0.7812(2) 0.0379(2) 0.0269(5) Uani 1 1 d .
C3 C 0.6183(3) 0.9686(3) -0.1791(3) 0.0216(6) Uani 1 1 d .
H1 H 0.6908 0.9073 -0.2113 0.026 Uiso 1 1 calc R
C5 C 0.1436(4) 0.9417(3) -0.1644(3) 0.0221(5) Uani 1 1 d .
H6A H 0.0883 0.9903 -0.1025 0.027 Uiso 1 1 calc R
H6B H 0.1521 0.8564 -0.1266 0.027 Uiso 1 1 calc R
N2 N 0.7508(3) 0.95652(19) 0.3615(3) 0.0229(6) Uani 1 1 d .
C9 C 0.7618(4) 0.8602(3) 0.4588(4) 0.0267(6) Uani 1 1 d .
H7 H 0.6763 0.7971 0.4240 0.032 Uiso 1 1 calc R
C7 C 1.0123(4) 1.0420(3) 0.5629(4) 0.0304(6) Uani 1 1 d .
H9 H 1.0974 1.1056 0.5944 0.037 Uiso 1 1 calc R
C8 C 0.8775(5) 1.0452(3) 0.4138(4) 0.0316(7) Uani 1 1 d .
H10 H 0.8749 1.1120 0.3469 0.038 Uiso 1 1 calc R
C10 C 0.8918(4) 0.8489(3) 0.6072(4) 0.0229(5) Uani 1 1 d .
H12 H 0.8951 0.7788 0.6693 0.028 Uiso 1 1 calc R
C6 C 1.0190(3) 0.9438(3) 0.6640(3) 0.0206(6) Uani 1 1 d .
C1 C 0.4751(4) 0.7821(2) -0.1093(4) 0.0213(5) Uani 1 1 d .
O17 O 0.4810(3) 0.6903(2) -0.1939(3) 0.0313(5) Uani 1 1 d .
C2 C 0.4347(4) 0.9086(2) -0.1994(3) 0.0190(5) Uani 1 1 d .
H16 H 0.3666 0.8943 -0.3127 0.023 Uiso 1 1 calc R
C4 C 0.6038(4) 1.0848(3) -0.2793(4) 0.0306(7) Uani 1 1 d .
H17A H 0.5428 1.1490 -0.2431 0.046 Uiso 1 1 calc R
H17B H 0.5367 1.0661 -0.3889 0.046 Uiso 1 1 calc R
H17C H 0.7226 1.1129 -0.2692 0.046 Uiso 1 1 calc R
O19 O 0.9250(4) 0.7645(2) 0.1457(3) 0.0425(6) Uani 1 1 d .
O20 O -0.0055(3) 0.1429(2) 0.0898(3) 0.0324(5) Uani 1 1 d .
H2A H 0.810(6) 1.050(4) 0.021(5) 0.039(11) Uiso 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
O17 Cd1 N2 88.18(8) 2_655 .
O17 Cd1 N1 99.89(11) 2_655 .
N2 Cd1 N1 155.33(7) . .
O17 Cd1 O16 165.46(7) 2_655 .
N2 Cd1 O16 94.33(8) . .
N1 Cd1 O16 72.32(11) . .
O17 Cd1 O18 93.68(9) 2_655 .
N2 Cd1 O18 85.74(7) . .
N1 Cd1 O18 70.60(6) . .
O16 Cd1 O18 72.28(9) . .
O17 Cd1 Cl1 95.57(6) 2_655 .
N2 Cd1 Cl1 95.14(6) . .
N1 Cd1 Cl1 107.09(5) . .
O16 Cd1 Cl1 98.46(5) . .
O18 Cd1 Cl1 170.74(8) . .
C3 O18 Cd1 113.52(13) . .
C2 N1 C5 112.1(3) . .
C2 N1 Cd1 103.24(16) . .
C5 N1 Cd1 111.46(15) . .
C1 O16 Cd1 112.41(17) . .
O18 C3 C4 112.5(3) . .
O18 C3 C2 106.54(19) . .
C4 C3 C2 113.7(3) . .
N1 C5 C6 116.7(2) . 1_454
C9 N2 C8 116.8(3) . .
C9 N2 Cd1 120.06(19) . .
C8 N2 Cd1 122.0(2) . .
N2 C9 C10 123.9(3) . .
C6 C7 C8 119.5(3) . .
N2 C8 C7 123.1(3) . .
C9 C10 C6 119.2(3) . .
C7 C6 C10 117.5(3) . .
C7 C6 C5 122.9(3) . 1_656
C10 C6 C5 119.3(3) . 1_656
O16 C1 O17 126.4(3) . .
O16 C1 C2 118.9(2) . .
O17 C1 C2 114.6(3) . .
C1 O17 Cd1 131.4(2) . 2_645
N1 C2 C3 110.6(3) . .
N1 C2 C1 109.7(2) . .
C3 C2 C1 106.9(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O17 2.252(2) 2_655
Cd1 N2 2.288(2) .
Cd1 N1 2.331(2) .
Cd1 O16 2.384(2) .
Cd1 O18 2.4908(17) .
Cd1 Cl1 2.5242(7) .
O18 C3 1.443(3) .
N1 C2 1.478(3) .
N1 C5 1.481(3) .
O16 C1 1.254(4) .
C3 C4 1.518(4) .
C3 C2 1.540(4) .
C5 C6 1.508(4) 1_454
N2 C9 1.337(4) .
N2 C8 1.341(4) .
C9 C10 1.372(4) .
C7 C6 1.379(4) .
C7 C8 1.387(5) .
C10 C6 1.397(4) .
C6 C5 1.508(4) 1_656
C1 O17 1.255(4) .
C1 C2 1.554(4) .
O17 Cd1 2.252(2) 2_645
