#------------------------------------------------------------------------------
#$Date: 2016-03-26 21:13:34 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180495 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/64/7216430.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_7216430
loop_
_publ_author_name
'Haldar, Ritesh'
'Bonakala, Satyanarayana'
'Kanoo, Prakash'
'Balasubramanian, Sundaram'
'Maji, Tapas Kumar'
_publ_section_title
;
 Two 3D metal--organic frameworks of Cd(ii): modulation of structures and
 porous properties based on linker functionalities
;
_journal_issue                   22
_journal_name_full               CrystEngComm
_journal_page_first              4877
_journal_paper_doi               10.1039/c4ce00190g
_journal_volume                  16
_journal_year                    2014
_chemical_formula_sum            'C30 H27 Cd2 N4 O9'
_chemical_formula_weight         812.36
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 111.3990(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.3552(6)
_cell_length_b                   16.0035(6)
_cell_length_c                   12.1024(5)
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.28
_cell_volume                     2949.3(2)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker,2000)'
_computing_data_reduction        'SAINT (Bruker,2000)'
_computing_molecular_graphics    'Mercury 1.4.1'
_computing_publication_material  'PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR-92 (Altomare et al. 1994)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0561
_diffrn_reflns_av_sigmaI/netI    0.0381
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            19039
_diffrn_reflns_theta_full        27.28
_diffrn_reflns_theta_max         27.28
_diffrn_reflns_theta_min         1.85
_exptl_absorpt_coefficient_mu    1.504
_exptl_absorpt_correction_T_max  0.7529
_exptl_absorpt_correction_T_min  0.6610
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.830
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1612
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.955
_refine_diff_density_min         -0.621
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     207
_refine_ls_number_reflns         3316
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0387
_refine_ls_R_factor_gt           0.0295
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0189P)²+13.5659P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0645
_refine_ls_wR_factor_ref         0.0682
_reflns_number_gt                2817
_reflns_number_total             3316
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            c4ce00190g2.cif
_cod_data_source_block           compound1
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7216430
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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 0.488087(14) 0.180599(13) 0.591787(18) 0.01330(7) Uani 1 1 d .
C12 C 0.3327(3) 0.3164(2) 0.2521(4) 0.0446(11) Uani 1 1 d .
H12 H 0.3016 0.3664 0.2341 0.054 Uiso 1 1 calc R
O1 O 0.42895(14) -0.07910(14) 0.49112(19) 0.0207(5) Uani 1 1 d .
O3 O 0.11605(14) 0.24859(14) 0.3565(2) 0.0215(5) Uani 1 1 d .
O2 O 0.40259(16) -0.08825(16) 0.3007(2) 0.0298(6) Uani 1 1 d .
O4 O 0.07618(16) 0.21291(16) 0.1649(2) 0.0280(6) Uani 1 1 d .
N1 N 0.42641(17) 0.22520(17) 0.4000(2) 0.0197(6) Uani 1 1 d .
N2 N 0.38504(17) 0.07038(17) 0.5633(2) 0.0204(6) Uani 1 1 d .
H2A H 0.4141 0.0214 0.5760 0.024 Uiso 1 1 calc R
H2B H 0.3600 0.0752 0.6180 0.024 Uiso 1 1 calc R
C14 C 0.2802(4) 0.2819(3) 0.0320(4) 0.0592(15) Uani 1 1 d .
H14A H 0.2479 0.3335 0.0267 0.071 Uiso 1 1 calc R
H14B H 0.3221 0.2912 -0.0066 0.071 Uiso 1 1 calc R
C3 C 0.3172(2) 0.0682(2) 0.4483(3) 0.0179(6) Uani 1 1 d .
C5 C 0.1904(2) 0.1365(2) 0.3047(3) 0.0180(6) Uani 1 1 d .
C10 C 0.3768(2) 0.1895(2) 0.1948(3) 0.0259(8) Uani 1 1 d .
H10 H 0.3765 0.1509 0.1372 0.031 Uiso 1 1 calc R
C6 C 0.1938(2) 0.0815(2) 0.2168(3) 0.0197(7) Uani 1 1 d .
H6 H 0.1534 0.0862 0.1396 0.024 Uiso 1 1 calc R
C8 C 0.1216(2) 0.2049(2) 0.2736(3) 0.0188(7) Uani 1 1 d .
C7 C 0.2575(2) 0.0202(2) 0.2453(3) 0.0192(7) Uani 1 1 d .
H7 H 0.2593 -0.0162 0.1864 0.023 Uiso 1 1 calc R
C2 C 0.3196(2) 0.01127(19) 0.3609(3) 0.0160(6) Uani 1 1 d .
C4 C 0.2519(2) 0.1292(2) 0.4200(3) 0.0188(7) Uani 1 1 d .
H4 H 0.2493 0.1655 0.4786 0.023 Uiso 1 1 calc R
C11 C 0.3306(3) 0.2626(2) 0.1620(3) 0.0349(9) Uani 1 1 d .
C13 C 0.3810(3) 0.2963(2) 0.3694(3) 0.0342(9) Uani 1 1 d .
H13 H 0.3819 0.3337 0.4287 0.041 Uiso 1 1 calc R
C9 C 0.4235(2) 0.1732(2) 0.3127(3) 0.0208(7) Uani 1 1 d .
H9 H 0.4547 0.1234 0.3325 0.025 Uiso 1 1 calc R
C1 C 0.3876(2) -0.05613(19) 0.3862(3) 0.0182(6) Uani 1 1 d .
O5 O 0.0000 -0.0114(8) 0.2500 0.209(6) Uani 1 2 d SD
C15 C 0.0439(9) 0.0393(8) 0.4340(12) 0.093(3) Uani 0.50 1 d PD
H15A H 0.0851 0.0356 0.5142 0.139 Uiso 0.50 1 calc PR
H15B H -0.0145 0.0313 0.4330 0.139 Uiso 0.50 1 calc PR
H15C H 0.0483 0.0935 0.4024 0.139 Uiso 0.50 1 calc PR
C16 C 0.0643(7) -0.0275(7) 0.3591(8) 0.093(3) Uani 0.50 1 d PD
H16A H 0.1227 -0.0207 0.3571 0.111 Uiso 0.50 1 calc PR
H16B H 0.0587 -0.0832 0.3871 0.111 Uiso 0.50 1 calc PR
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
O4 Cd1 N1 98.53(9) 8_556 .
O4 Cd1 O3 87.17(9) 8_556 7_556
N1 Cd1 O3 91.50(9) . 7_556
O4 Cd1 O2 90.60(10) 8_556 5_656
N1 Cd1 O2 137.26(9) . 5_656
O3 Cd1 O2 130.80(8) 7_556 5_656
O4 Cd1 N2 163.71(9) 8_556 .
N1 Cd1 N2 93.31(9) . .
O3 Cd1 N2 81.35(9) 7_556 .
O2 Cd1 N2 88.23(9) 5_656 .
O4 Cd1 O1 106.73(9) 8_556 5_656
N1 Cd1 O1 84.26(8) . 5_656
O3 Cd1 O1 165.91(8) 7_556 5_656
O2 Cd1 O1 53.25(7) 5_656 5_656
N2 Cd1 O1 85.47(9) . 5_656
C11 C12 C13 120.3(4) . .
C1 O1 Cd1 87.50(18) . 5_656
C8 O3 Cd1 140.0(2) . 7_556
C1 O2 Cd1 98.11(19) . 5_656
C8 O4 Cd1 123.3(2) . 8_455
C9 N1 C13 117.2(3) . .
C9 N1 Cd1 119.1(2) . .
C13 N1 Cd1 122.9(2) . .
C3 N2 Cd1 114.6(2) . .
C14 C14 C11 114.9(5) 7 .
C4 C3 C2 119.8(3) . .
C4 C3 N2 118.4(3) . .
C2 C3 N2 121.6(3) . .
C4 C5 C6 119.6(3) . .
C4 C5 C8 120.5(3) . .
C6 C5 C8 119.9(3) . .
C11 C10 C9 120.0(3) . .
C7 C6 C5 119.6(3) . .
O3 C8 O4 126.3(3) . .
O3 C8 C5 118.0(3) . .
O4 C8 C5 115.8(3) . .
C6 C7 C2 121.8(3) . .
C7 C2 C3 118.4(3) . .
C7 C2 C1 119.3(3) . .
C3 C2 C1 122.3(3) . .
C3 C4 C5 120.8(3) . .
C10 C11 C12 116.9(3) . .
C10 C11 C14 120.5(4) . .
C12 C11 C14 122.6(4) . .
N1 C13 C12 122.2(3) . .
N1 C9 C10 123.4(3) . .
O1 C1 O2 121.1(3) . .
O1 C1 C2 120.2(3) . .
O2 C1 C2 118.7(3) . .
C16 O5 C16 158.5(15) 2 .
O5 C16 C15 100.6(9) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O4 2.198(2) 8_556
Cd1 N1 2.282(3) .
Cd1 O3 2.314(2) 7_556
Cd1 O2 2.319(2) 5_656
Cd1 N2 2.376(3) .
Cd1 O1 2.546(2) 5_656
C12 C11 1.380(6) .
C12 C13 1.387(5) .
O1 C1 1.256(4) .
O1 Cd1 2.546(2) 5_656
O3 C8 1.253(4) .
O3 Cd1 2.314(2) 7_556
O2 C1 1.257(4) .
O2 Cd1 2.319(2) 5_656
O4 C8 1.260(4) .
O4 Cd1 2.198(2) 8_455
N1 C9 1.332(4) .
N1 C13 1.335(4) .
N2 C3 1.429(4) .
C14 C14 1.435(9) 7
C14 C11 1.519(5) .
C3 C4 1.396(4) .
C3 C2 1.407(4) .
C5 C4 1.396(4) .
C5 C6 1.397(4) .
C5 C8 1.515(4) .
C10 C11 1.370(5) .
C10 C9 1.376(4) .
C6 C7 1.380(4) .
C7 C2 1.405(4) .
C2 C1 1.499(4) .
O5 C16 1.379(9) 2
O5 C16 1.379(9) .
C15 C16 1.516(9) .
