#------------------------------------------------------------------------------
#$Date: 2017-03-05 07:14:44 +0200 (Sun, 05 Mar 2017) $
#$Revision: 193821 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/17/7041745.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_7041745
loop_
_publ_author_name
'Zhang, Xin'
'Wang, Zhong-Jie'
'Chen, Shu-Guang'
'Shi, Zhen-Zhen'
'Chen, Jin-Xi'
'Zheng, He-Gen'
_publ_section_title
;
 Cd-Based metal-organic frameworks from solvothermal reactions involving
 in situ aldimine condensation and the highly sensitive detection of
 Fe(3+) ions.
;
_journal_issue                   7
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2332
_journal_page_last               2338
_journal_paper_doi               10.1039/c6dt04675d
_journal_volume                  46
_journal_year                    2017
_chemical_formula_sum            'C36 H24 Cd N14 O0'
_chemical_formula_weight         765.09
_chemical_name_systematic        3
_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
_audit_update_record
;
2016-11-28 deposited with the CCDC.
2017-01-18 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 127.7710(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   24.6457(19)
_cell_length_b                   8.2556(6)
_cell_length_c                   19.9665(15)
_cell_measurement_reflns_used    3630
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.57
_cell_measurement_theta_min      2.58
_cell_volume                     3211.3(4)
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0695
_diffrn_reflns_av_sigmaI/netI    0.0608
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            10749
_diffrn_reflns_theta_full        27.57
_diffrn_reflns_theta_max         27.57
_diffrn_reflns_theta_min         2.09
_exptl_absorpt_coefficient_mu    0.733
_exptl_absorpt_correction_T_max  0.889
_exptl_absorpt_correction_T_min  0.864
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.583
_exptl_crystal_density_meas      1.583
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1544
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.613
_refine_diff_density_min         -0.579
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.944
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     232
_refine_ls_number_reflns         3716
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.944
_refine_ls_R_factor_all          0.0477
_refine_ls_R_factor_gt           0.0315
_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)+(0.0319P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0686
_refine_ls_wR_factor_ref         0.0751
_reflns_number_gt                2793
_reflns_number_total             3716
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6dt04675d2.cif
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7041744--7041747.cif.
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7041745
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
C1 C 0.12968(12) 1.0620(3) 0.49362(15) 0.0306(5) Uani 1 1 d .
H1 H 0.1529 0.9736 0.5291 0.037 Uiso 1 1 calc R
C2 C 0.10208(12) 1.2635(3) 0.40664(16) 0.0332(6) Uani 1 1 d .
H2 H 0.1016 1.3382 0.3714 0.040 Uiso 1 1 calc R
C3 C 0.05727(12) 1.2538(3) 0.42416(16) 0.0337(6) Uani 1 1 d .
H3 H 0.0203 1.3234 0.4027 0.040 Uiso 1 1 calc R
C4 C 0.20244(11) 1.0886(3) 0.44795(14) 0.0240(5) Uani 1 1 d .
C5 C 0.25689(11) 0.9925(3) 0.51305(14) 0.0227(5) Uani 1 1 d .
C6 C 0.30426(11) 0.9229(3) 0.50271(13) 0.0230(5) Uani 1 1 d .
C7 C 0.29741(12) 0.9535(3) 0.42861(14) 0.0252(5) Uani 1 1 d .
C8 C 0.24704(12) 1.0580(3) 0.36935(15) 0.0289(5) Uani 1 1 d .
H8 H 0.2444 1.0857 0.3223 0.035 Uiso 1 1 calc R
C9 C 0.19948(12) 1.1236(3) 0.37857(14) 0.0292(5) Uani 1 1 d .
H9 H 0.1653 1.1921 0.3369 0.035 Uiso 1 1 calc R
C10 C 0.40246(12) 0.8045(3) 0.47131(15) 0.0301(6) Uani 1 1 d .
H10 H 0.4274 0.8170 0.5295 0.036 Uiso 1 1 calc R
C11 C 0.37243(13) 0.7332(3) 0.35018(15) 0.0393(7) Uani 1 1 d .
H11 H 0.3731 0.6854 0.3085 0.047 Uiso 1 1 calc R
C12 C 0.32089(13) 0.8241(3) 0.33543(14) 0.0378(7) Uani 1 1 d .
H12 H 0.2804 0.8508 0.2828 0.045 Uiso 1 1 calc R
C13 C 0.33104(11) 0.8562(3) 0.62158(13) 0.0254(5) Uani 1 1 d .
C14 C 0.36901(12) 0.7816(3) 0.70606(14) 0.0264(5) Uani 1 1 d .
C15 C 0.35453(14) 0.8156(3) 0.76101(16) 0.0415(7) Uani 1 1 d .
H15 H 0.3199 0.8888 0.7455 0.050 Uiso 1 1 calc R
C16 C 0.39146(15) 0.7410(4) 0.83917(16) 0.0448(7) Uani 1 1 d .
H16 H 0.3808 0.7665 0.8753 0.054 Uiso 1 1 calc R
C17 C 0.45533(13) 0.6013(4) 0.81246(16) 0.0402(7) Uani 1 1 d .
H17 H 0.4900 0.5273 0.8294 0.048 Uiso 1 1 calc R
C18 C 0.42105(13) 0.6707(3) 0.73309(15) 0.0387(7) Uani 1 1 d .
H18 H 0.4327 0.6432 0.6982 0.046 Uiso 1 1 calc R
Cd1 Cd 0.0000 1.0000 0.5000 0.02472(9) Uani 1 2 d S
N1 N 0.07389(9) 1.1268(3) 0.47803(12) 0.0292(5) Uani 1 1 d .
N2 N 0.14881(9) 1.1400(2) 0.45172(11) 0.0255(4) Uani 1 1 d .
N3 N 0.33964(9) 0.8703(2) 0.41320(11) 0.0267(4) Uani 1 1 d .
N4 N 0.42381(10) 0.7210(3) 0.43556(12) 0.0326(5) Uani 1 1 d .
N5 N 0.27503(10) 0.9480(2) 0.59042(12) 0.0260(4) Uani 1 1 d .
N6 N 0.35168(9) 0.8338(2) 0.57318(11) 0.0259(4) Uani 1 1 d .
N7 N 0.44168(10) 0.6341(3) 0.86587(12) 0.0330(5) 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'
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
N1 C1 N2 111.6(2) . .
C3 C2 N2 106.0(2) . .
C2 C3 N1 110.5(2) . .
C9 C4 C5 118.8(2) . .
C9 C4 N2 120.7(2) . .
C5 C4 N2 120.4(2) . .
N5 C5 C4 131.3(2) . .
N5 C5 C6 108.97(19) . .
C4 C5 C6 119.7(2) . .
N6 C6 C7 130.9(2) . .
N6 C6 C5 109.10(19) . .
C7 C6 C5 119.9(2) . .
C8 C7 C6 118.8(2) . .
C8 C7 N3 120.7(2) . .
C6 C7 N3 120.4(2) . .
C7 C8 C9 121.1(2) . .
C4 C9 C8 121.3(2) . .
N4 C10 N3 111.9(2) . .
C12 C11 N4 110.1(2) . .
C11 C12 N3 106.8(2) . .
N5 C13 N6 118.30(19) . .
N5 C13 C14 121.1(2) . .
N6 C13 C14 120.6(2) . .
C15 C14 C18 117.0(2) . .
C15 C14 C13 122.4(2) . .
C18 C14 C13 120.6(2) . .
C14 C15 C16 119.8(2) . .
N7 C16 C15 123.7(2) . .
N7 C17 C18 124.0(2) . .
C17 C18 C14 119.3(2) . .
N4 Cd1 N4 180.000(1) 3_455 7_566
N4 Cd1 N1 90.15(7) 3_455 .
N4 Cd1 N1 89.85(7) 7_566 .
N4 Cd1 N1 89.85(7) 3_455 5_576
N4 Cd1 N1 90.15(7) 7_566 5_576
N1 Cd1 N1 180.00(5) . 5_576
N4 Cd1 N7 90.89(7) 3_455 8_465
N4 Cd1 N7 89.11(7) 7_566 8_465
N1 Cd1 N7 90.00(7) . 8_465
N1 Cd1 N7 90.00(7) 5_576 8_465
N4 Cd1 N7 89.11(7) 3_455 4_556
N4 Cd1 N7 90.89(7) 7_566 4_556
N1 Cd1 N7 90.00(7) . 4_556
N1 Cd1 N7 90.00(7) 5_576 4_556
N7 Cd1 N7 180.000(1) 8_465 4_556
C1 N1 C3 105.2(2) . .
C1 N1 Cd1 125.82(17) . .
C3 N1 Cd1 126.14(16) . .
C1 N2 C2 106.7(2) . .
C1 N2 C4 125.1(2) . .
C2 N2 C4 127.7(2) . .
C10 N3 C12 105.85(19) . .
C10 N3 C7 127.52(18) . .
C12 N3 C7 126.22(19) . .
C10 N4 C11 105.4(2) . .
C10 N4 Cd1 124.10(16) . 3_545
C11 N4 Cd1 123.82(17) . 3_545
C13 N5 C5 101.89(18) . .
C13 N6 C6 101.74(18) . .
C17 N7 C16 116.3(2) . .
C17 N7 Cd1 121.99(17) . 4_546
C16 N7 Cd1 121.70(16) . 4_546
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.323(3) .
C1 N2 1.349(3) .
C2 C3 1.350(3) .
C2 N2 1.381(3) .
C3 N1 1.373(3) .
C4 C9 1.372(3) .
C4 C5 1.408(3) .
C4 N2 1.433(3) .
C5 N5 1.369(3) .
C5 C6 1.425(3) .
C6 N6 1.368(3) .
C6 C7 1.406(3) .
C7 C8 1.373(3) .
C7 N3 1.429(3) .
C8 C9 1.402(3) .
C10 N4 1.312(3) .
C10 N3 1.356(3) .
C11 C12 1.344(3) .
C11 N4 1.369(3) .
C12 N3 1.375(3) .
C13 N5 1.348(3) .
C13 N6 1.352(3) .
C13 C14 1.472(3) .
C14 C15 1.375(3) .
C14 C18 1.388(3) .
C15 C16 1.380(3) .
C16 N7 1.337(3) .
C17 N7 1.328(3) .
C17 C18 1.383(3) .
Cd1 N4 2.356(2) 3_455
Cd1 N4 2.356(2) 7_566
Cd1 N1 2.363(2) .
Cd1 N1 2.363(2) 5_576
Cd1 N7 2.3976(19) 8_465
Cd1 N7 2.3976(19) 4_556
N4 Cd1 2.356(2) 3_545
N7 Cd1 2.3976(19) 4_546
