#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:54:37 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179603 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/67/4506781.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_4506781
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         'C12 H17 Br Cd N2 O2'
_chemical_formula_sum            'C12 H17 Br Cd N2 O2'
_chemical_formula_weight         413.59
_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                   7.2398(6)
_cell_length_b                   13.7041(11)
_cell_length_c                   16.5286(13)
_cell_measurement_reflns_used    8054
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.86
_cell_measurement_theta_min      2.46
_cell_volume                     1639.9(2)
_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  0.0231
_diffrn_reflns_av_sigmaI/netI    0.0257
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            18907
_diffrn_reflns_theta_full        27.86
_diffrn_reflns_theta_max         27.86
_diffrn_reflns_theta_min         1.93
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    3.779
_exptl_absorpt_correction_T_max  0.635
_exptl_absorpt_correction_T_min  0.401
_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    1.675
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             808
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.520
_refine_diff_density_min         -0.463
_refine_diff_density_rms         0.099
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.0009(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     165
_refine_ls_number_reflns         3871
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0461
_refine_ls_R_factor_gt           0.0421
_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)+(0.1000P)²+0.1849P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1300
_refine_ls_wR_factor_ref         0.1342
_reflns_number_gt                3568
_reflns_number_total             3871
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg3008443_si_002.cif
_cod_data_source_block           1b
_cod_database_code               4506781
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 0.81613(5) 0.28393(3) 0.90014(2) 0.04666(14) Uani 1 1 d .
Br1 Br 1.08708(11) 0.27642(6) 0.79696(6) 0.0843(3) Uani 1 1 d .
N2 N 0.6532(8) 0.4059(4) 0.8350(4) 0.0616(13) Uani 1 1 d .
C10 C 0.4773(9) 0.4240(5) 0.8425(3) 0.0551(13) Uani 1 1 d .
H1 H 0.4056 0.3803 0.8720 0.066 Uiso 1 1 calc R
C7 C 0.5912(9) 0.1584(4) 0.7767(4) 0.0546(13) Uani 1 1 d .
H3A H 0.6621 0.1947 0.7370 0.066 Uiso 1 1 calc R
H3B H 0.4926 0.2004 0.7957 0.066 Uiso 1 1 calc R
C8 C 0.5070(9) 0.0695(4) 0.7359(4) 0.0553(14) Uani 1 1 d .
C2 C 0.6266(9) 0.0772(4) 0.9097(3) 0.0527(13) Uani 1 1 d .
H4 H 0.5405 0.0301 0.8859 0.063 Uiso 1 1 calc R
C3 C 0.7792(12) 0.0213(4) 0.9576(4) 0.0678(19) Uani 1 1 d .
H14A H 0.8817 0.0654 0.9672 0.081 Uiso 1 1 calc R
H14B H 0.7296 0.0025 1.0098 0.081 Uiso 1 1 calc R
C11 C 0.7463(13) 0.4688(8) 0.7932(9) 0.146(6) Uani 1 1 d .
H7 H 0.8722 0.4573 0.7873 0.175 Uiso 1 1 calc R
C9 C 0.6082(9) 0.0043(5) 0.6909(3) 0.0595(15) Uani 1 1 d .
H9 H 0.7339 0.0143 0.6830 0.071 Uiso 1 1 calc R
C12 C 0.3233(14) 0.0505(8) 0.7431(9) 0.141(6) Uani 1 1 d .
H8 H 0.2467 0.0923 0.7721 0.169 Uiso 1 1 calc R
C4 C 0.8531(18) -0.0706(6) 0.9149(5) 0.103(4) Uani 1 1 d .
H11 H 0.8873 -0.0526 0.8595 0.123 Uiso 1 1 calc R
O2 O 0.3962(9) 0.1056(4) 1.0085(3) 0.0823(16) Uani 1 1 d .
O1 O 0.5644(7) 0.2326(3) 0.9740(2) 0.0590(10) Uani 1 1 d .
C1 C 0.5228(9) 0.1432(5) 0.9670(4) 0.0571(14) Uani 1 1 d .
N1 N 0.7126(6) 0.1335(3) 0.8455(2) 0.0427(9) Uani 1 1 d .
H5 H 0.8119 0.0999 0.8266 0.051 Uiso 1 1 calc R
C6 C 0.705(3) -0.1485(7) 0.9104(8) 0.172(9) Uani 1 1 d .
H16A H 0.7463 -0.2002 0.8755 0.258 Uiso 1 1 calc R
H16B H 0.5938 -0.1207 0.8891 0.258 Uiso 1 1 calc R
H16C H 0.6825 -0.1740 0.9635 0.258 Uiso 1 1 calc R
C5 C 1.024(3) -0.1031(11) 0.9580(9) 0.172(8) Uani 1 1 d .
H17A H 1.0887 -0.0471 0.9786 0.258 Uiso 1 1 calc R
H17B H 1.1026 -0.1377 0.9210 0.258 Uiso 1 1 calc R
H17C H 0.9911 -0.1452 1.0021 0.258 Uiso 1 1 calc 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'
Br Br -0.2901 2.4595 '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 93.1(2) 4_557 .
O2 Cd1 N2 87.5(2) 4_557 .
O1 Cd1 N2 93.66(18) . .
O2 Cd1 N1 159.41(19) 4_557 .
O1 Cd1 N1 71.71(14) . .
N2 Cd1 N1 106.84(17) . .
O2 Cd1 Br1 106.05(18) 4_557 .
O1 Cd1 Br1 158.74(9) . .
N2 Cd1 Br1 96.20(15) . .
N1 Cd1 Br1 87.40(11) . .
C11 N2 C10 115.7(6) . .
C11 N2 Cd1 117.7(5) . .
C10 N2 Cd1 126.3(4) . .
N2 C10 C9 123.5(6) . 3_656
N1 C7 C8 113.3(5) . .
C12 C8 C9 116.3(6) . .
C12 C8 C7 120.5(6) . .
C9 C8 C7 123.2(6) . .
N1 C2 C1 110.7(5) . .
N1 C2 C3 109.1(5) . .
C1 C2 C3 109.2(5) . .
C4 C3 C2 114.6(6) . .
N2 C11 C12 126.0(9) . 3_656
C8 C9 C10 119.8(6) . 3_646
C8 C12 C11 118.6(8) . 3_646
C5 C4 C6 113.5(10) . .
C5 C4 C3 108.2(9) . .
C6 C4 C3 110.8(10) . .
C1 O2 Cd1 106.4(4) . 4_457
C1 O1 Cd1 115.8(3) . .
O2 C1 O1 121.5(5) . .
O2 C1 C2 117.4(5) . .
O1 C1 C2 121.2(5) . .
C2 N1 C7 115.5(4) . .
C2 N1 Cd1 108.6(3) . .
C7 N1 Cd1 106.3(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O2 2.215(5) 4_557
Cd1 O1 2.303(5) .
Cd1 N2 2.312(5) .
Cd1 N1 2.372(4) .
Cd1 Br1 2.6013(9) .
N2 C11 1.294(10) .
N2 C10 1.304(9) .
C10 C9 1.378(8) 3_656
C7 N1 1.477(7) .
C7 C8 1.519(8) .
C8 C12 1.361(13) .
C8 C9 1.375(9) .
C2 N1 1.452(7) .
C2 C1 1.510(7) .
C2 C3 1.561(9) .
C3 C4 1.539(9) .
C11 C12 1.367(11) 3_656
C9 C10 1.378(8) 3_646
C12 C11 1.367(11) 3_646
C4 C5 1.50(2) .
C4 C6 1.51(2) .
O2 C1 1.256(8) .
O2 Cd1 2.215(5) 4_457
O1 C1 1.267(7) .
