#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/19/4331900.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_4331900
loop_
_publ_author_name
'Fang, Qianrong'
'Zhu, Guangshan'
'Xue, Ming'
'Sun, Jinyu'
'Sun, Fuxing'
'Qiu, Shilun'
_publ_section_title
;
 Structure, Luminescence, and Adsorption Properties of Two Chiral
 Microporous Metal−Organic Frameworks
;
_journal_issue                   9
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3582
_journal_page_last               3587
_journal_paper_doi               10.1021/ic051810k
_journal_volume                  45
_journal_year                    2006
_chemical_formula_moiety         'C16.50 H11.50 Cd2 N O11.25'
_chemical_formula_sum            'C16.5 H11.5 Cd2 N O11.25'
_chemical_formula_weight         628.57
_chemical_melting_point          ?
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           95
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4cw 2c'
_symmetry_space_group_name_H-M   'P 43 2 2'
_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                   10.3503(4)
_cell_length_b                   10.3503(4)
_cell_length_c                   52.557(3)
_cell_measurement_temperature    293(2)
_cell_volume                     5630.4(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    SHELXP-97
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 9.00cm
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device_type  '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  0.0425
_diffrn_reflns_av_sigmaI/netI    0.0315
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       69
_diffrn_reflns_limit_l_min       -54
_diffrn_reflns_number            34228
_diffrn_reflns_theta_full        28.14
_diffrn_reflns_theta_max         28.14
_diffrn_reflns_theta_min         1.97
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    1.555
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.483
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2428
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.21
_refine_diff_density_max         1.698
_refine_diff_density_min         -0.600
_refine_diff_density_rms         0.201
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.02(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     282
_refine_ls_number_reflns         6540
_refine_ls_number_restraints     41
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0460
_refine_ls_R_factor_gt           0.0417
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0976P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1234
_refine_ls_wR_factor_ref         0.1256
_reflns_number_gt                5968
_reflns_number_total             6540
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic051810ksup2.cif
_cod_data_source_block           a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      P4(3)22
_cod_original_formula_sum        'C16.50 H11.50 Cd2 N O11.25'
_cod_database_code               4331900
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'-y, x, z+3/4'
'y, -x, z+1/4'
'-x, y, -z'
'x, -y, -z+1/2'
'y, x, -z+1/4'
'-y, -x, -z+3/4'
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 0.35844(3) 1.05972(3) 1.023621(6) 0.02285(10) Uani 1 1 d .
Cd2 Cd 0.24296(4) 0.85466(4) 1.078833(7) 0.03393(12) Uani 1 1 d .
N1 N -0.1600(17) 0.7486(16) 1.0500(4) 0.166(6) Uani 1 1 d DU
O1 O 0.3583(4) 1.0033(4) 0.98238(7) 0.0366(9) Uani 1 1 d .
O2 O 0.4718(4) 1.0738(5) 0.94962(8) 0.0444(11) Uani 1 1 d .
O3 O 0.2591(5) 1.1813(7) 0.86784(9) 0.073(2) Uani 1 1 d .
O4 O 0.0519(5) 1.1835(6) 0.86618(8) 0.0594(15) Uani 1 1 d .
O5 O -0.1321(4) 1.0883(5) 0.97827(7) 0.0432(10) Uani 1 1 d .
O6 O -0.2156(3) 1.0645(4) 0.94005(7) 0.0296(8) Uani 1 1 d .
O7 O 0.3419(5) 0.8479(4) 1.03699(8) 0.0415(10) Uani 1 1 d .
O8 O 0.3311(6) 0.6705(4) 1.05926(8) 0.0551(14) Uani 1 1 d .
O9 O 0.4090(5) 0.2581(4) 1.01121(10) 0.0515(12) Uani 1 1 d .
O10 O 0.0511(6) 0.7921(6) 1.05972(14) 0.0739(17) Uani 1 1 d D
O11 O 0.4492(6) 0.9134(8) 1.09030(11) 0.079(2) Uani 1 1 d .
O12 O 0.484(7) 0.484(7) 0.1250 0.411(17) Uani 0.50 2 d SPU
C1 C 0.3667(5) 1.0519(6) 0.96054(9) 0.0302(10) Uani 1 1 d .
C2 C 0.2449(5) 1.0800(6) 0.94605(10) 0.0293(11) Uani 1 1 d .
C3 C 0.2547(5) 1.1122(7) 0.92055(11) 0.0385(14) Uani 1 1 d .
H3A H 0.3357 1.1212 0.9131 0.046 Uiso 1 1 calc R
C4 C 0.1427(6) 1.1316(6) 0.90572(9) 0.0353(12) Uani 1 1 d .
C5 C 0.0233(5) 1.1188(6) 0.91703(9) 0.0308(12) Uani 1 1 d .
H5A H -0.0511 1.1274 0.9072 0.037 Uiso 1 1 calc R
C6 C 0.0125(5) 1.0931(5) 0.94310(9) 0.0274(11) Uani 1 1 d .
C7 C 0.1252(5) 1.0724(5) 0.95745(9) 0.0281(11) Uani 1 1 d .
H7A H 0.1190 1.0536 0.9747 0.034 Uiso 1 1 calc R
C8 C 0.1522(6) 1.1659(7) 0.87781(10) 0.0448(15) Uani 1 1 d .
C9 C -0.1185(5) 1.0811(5) 0.95458(10) 0.0286(11) Uani 1 1 d .
C10 C 0.3657(6) 0.7296(5) 1.03995(11) 0.0334(12) Uani 1 1 d .
C11 C 0.4348(6) 0.6579(5) 1.01882(9) 0.0304(11) Uani 1 1 d .
C12 C 0.5000 0.7262(7) 1.0000 0.0265(15) Uani 1 2 d S
H12A H 0.5000 0.8160 1.0000 0.032 Uiso 1 2 calc SR
C13 C 0.4348(6) 0.5246(5) 1.01869(10) 0.0325(12) Uani 1 1 d .
H13A H 0.3906 0.4798 1.0313 0.039 Uiso 1 1 calc R
C14 C 0.5000 0.4573(7) 1.0000 0.0316(16) Uani 1 2 d S
C15 C 0.5000 0.3111(7) 1.0000 0.0317(17) Uani 1 2 d S
C16 C -0.0584(17) 0.775(2) 1.0676(4) 0.188(9) Uani 1 1 d DU
H16A H -0.0756 0.7785 1.0850 0.226 Uiso 1 1 calc R
C17 C -0.142(2) 0.745(2) 1.0234(3) 0.182(8) Uani 1 1 d DU
H17A H -0.2221 0.7259 1.0152 0.272 Uiso 1 1 calc R
H17B H -0.0793 0.6797 1.0192 0.272 Uiso 1 1 calc R
H17C H -0.1106 0.8277 1.0177 0.272 Uiso 1 1 calc R
C18 C -0.270(2) 0.691(3) 1.0562(5) 0.303(18) Uani 1 1 d DU
H18A H -0.2760 0.6851 1.0744 0.455 Uiso 1 1 calc R
H18B H -0.2711 0.6053 1.0491 0.455 Uiso 1 1 calc R
H18C H -0.3411 0.7396 1.0497 0.455 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'
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
O9 Cd1 O1 87.54(18) 1_565 .
O9 Cd1 O2 86.6(2) 1_565 5_657
O1 Cd1 O2 128.26(16) . 5_657
O9 Cd1 O7 170.59(19) 1_565 .
O1 Cd1 O7 92.68(15) . .
O2 Cd1 O7 85.94(19) 5_657 .
O9 Cd1 O5 96.06(18) 1_565 5_557
O1 Cd1 O5 89.51(15) . 5_557
O2 Cd1 O5 142.23(15) 5_657 5_557
O7 Cd1 O5 93.35(18) . 5_557
O9 Cd1 O6 110.98(16) 1_565 5_557
O1 Cd1 O6 140.20(15) . 5_557
O2 Cd1 O6 89.01(14) 5_657 5_557
O7 Cd1 O6 74.55(14) . 5_557
O5 Cd1 O6 54.83(12) 5_557 5_557
O9 Cd1 C9 105.18(17) 1_565 5_557
O1 Cd1 C9 115.08(17) . 5_557
O2 Cd1 C9 116.07(15) 5_657 5_557
O7 Cd1 C9 83.25(16) . 5_557
O5 Cd1 C9 27.18(14) 5_557 5_557
O6 Cd1 C9 27.65(14) 5_557 5_557
O4 Cd2 O10 105.1(2) 4_465 .
O4 Cd2 O11 85.0(2) 4_465 .
O10 Cd2 O11 169.3(2) . .
O4 Cd2 O8 145.91(17) 4_465 .
O10 Cd2 O8 85.2(2) . .
O11 Cd2 O8 88.2(2) . .
O4 Cd2 O6 86.56(16) 4_465 5_557
O10 Cd2 O6 88.43(19) . 5_557
O11 Cd2 O6 88.8(2) . 5_557
O8 Cd2 O6 126.70(14) . 5_557
O4 Cd2 O7 155.36(18) 4_465 .
O10 Cd2 O7 87.8(2) . .
O11 Cd2 O7 81.6(2) . .
O8 Cd2 O7 54.28(14) . .
O6 Cd2 O7 72.66(13) 5_557 .
O4 Cd2 O3 53.94(17) 4_465 4_465
O10 Cd2 O3 90.3(3) . 4_465
O11 Cd2 O3 98.6(2) . 4_465
O8 Cd2 O3 94.44(16) . 4_465
O6 Cd2 O3 138.52(15) 5_557 4_465
O7 Cd2 O3 148.71(15) . 4_465
O4 Cd2 C8 26.70(18) 4_465 4_465
O10 Cd2 C8 98.8(2) . 4_465
O11 Cd2 C8 91.8(2) . 4_465
O8 Cd2 C8 120.76(18) . 4_465
O6 Cd2 C8 112.52(17) 5_557 4_465
O7 Cd2 C8 171.6(2) . 4_465
O3 Cd2 C8 27.24(17) 4_465 4_465
C18 N1 C16 124(2) . .
C18 N1 C17 110.5(16) . .
C16 N1 C17 123.3(18) . .
C1 O1 Cd1 141.1(4) . .
C1 O2 Cd1 112.3(3) . 5_657
C8 O3 Cd2 87.6(4) . 3_664
C8 O4 Cd2 96.4(4) . 3_664
C9 O5 Cd1 93.5(3) . 5_557
C9 O6 Cd2 117.5(3) . 5_557
C9 O6 Cd1 90.7(3) . 5_557
Cd2 O6 Cd1 103.63(14) 5_557 5_557
C10 O7 Cd1 161.3(4) . .
C10 O7 Cd2 89.9(3) . .
Cd1 O7 Cd2 106.23(15) . .
C10 O8 Cd2 94.0(3) . .
C15 O9 Cd1 136.8(4) . 1_545
C16 O10 Cd2 133.5(12) . .
O2 C1 O1 123.5(5) . .
O2 C1 C2 117.6(5) . .
O1 C1 C2 118.9(5) . .
C3 C2 C7 120.0(5) . .
C3 C2 C1 118.5(5) . .
C7 C2 C1 121.6(5) . .
C2 C3 C4 120.6(5) . .
C5 C4 C3 119.0(4) . .
C5 C4 C8 119.9(5) . .
C3 C4 C8 121.1(5) . .
C4 C5 C6 120.8(5) . .
C5 C6 C7 119.2(5) . .
C5 C6 C9 119.0(5) . .
C7 C6 C9 121.7(4) . .
C2 C7 C6 120.3(4) . .
O4 C8 O3 122.1(5) . .
O4 C8 C4 117.8(5) . .
O3 C8 C4 120.0(5) . .
O4 C8 Cd2 56.9(3) . 3_664
O3 C8 Cd2 65.2(3) . 3_664
C4 C8 Cd2 173.7(5) . 3_664
O5 C9 O6 121.0(5) . .
O5 C9 C6 119.9(5) . .
O6 C9 C6 119.1(5) . .
O5 C9 Cd1 59.3(3) . 5_557
O6 C9 Cd1 61.7(3) . 5_557
C6 C9 Cd1 179.2(4) . 5_557
O8 C10 O7 121.7(5) . .
O8 C10 C11 119.7(5) . .
O7 C10 C11 118.6(5) . .
C13 C11 C12 120.3(5) . .
C13 C11 C10 119.6(5) . .
C12 C11 C10 120.1(5) . .
C11 C12 C11 118.9(7) 5_657 .
C11 C13 C14 120.6(5) . .
C13 C14 C13 119.4(7) . 5_657
C13 C14 C15 120.3(4) . .
C13 C14 C15 120.3(3) 5_657 .
O9 C15 O9 127.5(8) . 5_657
O9 C15 C14 116.3(4) . .
O9 C15 C14 116.3(4) 5_657 .
O10 C16 N1 119.3(18) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O9 2.217(5) 1_565
Cd1 O1 2.245(4) .
Cd1 O2 2.255(4) 5_657
Cd1 O7 2.309(4) .
Cd1 O5 2.363(4) 5_557
Cd1 O6 2.415(4) 5_557
Cd1 C9 2.744(5) 5_557
Cd2 O4 2.273(4) 4_465
Cd2 O10 2.318(7) .
Cd2 O11 2.300(6) .
Cd2 O8 2.350(4) .
Cd2 O6 2.405(4) 5_557
Cd2 O7 2.427(4) .
Cd2 O3 2.449(5) 4_465
Cd2 C8 2.696(5) 4_465
N1 C18 1.324(17) .
N1 C16 1.429(15) .
N1 C17 1.410(15) .
O1 C1 1.256(6) .
O2 C1 1.251(7) .
O2 Cd1 2.255(4) 5_657
O3 C8 1.235(8) .
O3 Cd2 2.449(5) 3_664
O4 C8 1.219(8) .
O4 Cd2 2.273(4) 3_664
O5 C9 1.256(6) .
O5 Cd1 2.363(4) 5_557
O6 C9 1.273(7) .
O6 Cd2 2.405(4) 5_557
O6 Cd1 2.415(4) 5_557
O7 C10 1.258(7) .
O8 C10 1.238(7) .
O9 C15 1.239(6) .
O9 Cd1 2.217(4) 1_545
O10 C16 1.221(16) .
C1 C2 1.501(7) .
C2 C3 1.385(7) .
C2 C7 1.379(7) .
C3 C4 1.411(8) .
C4 C5 1.378(8) .
C4 C8 1.512(7) .
C5 C6 1.400(7) .
C6 C7 1.405(7) .
C6 C9 1.490(7) .
C8 Cd2 2.696(5) 3_664
C9 Cd1 2.744(5) 5_557
C10 C11 1.515(7) .
C11 C13 1.379(8) .
C11 C12 1.390(6) .
C12 C11 1.390(6) 5_657
C13 C14 1.380(6) .
C14 C13 1.380(7) 5_657
C14 C15 1.513(11) .
C15 O9 1.239(6) 5_657
