#------------------------------------------------------------------------------
#$Date: 2019-11-23 10:18:02 +0200 (Sat, 23 Nov 2019) $
#$Revision: 232839 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/82/4348237.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_4348237
loop_
_publ_author_name
'Parshamoni, Srinivasulu'
'Jena, Himanshu Sekhar'
'Sanda, Suresh'
'Konar, Sanjit'
_publ_section_title
;
 Synthesis, characterisation, water adsorption and proton conductivity of
 three Cd(ii) based luminescent metal--organic frameworks
;
_journal_issue                   8
_journal_name_full               'Inorg. Chem. Front.'
_journal_page_first              611
_journal_paper_doi               10.1039/C4QI00077C
_journal_volume                  1
_journal_year                    2014
_chemical_formula_moiety         '2(C14 H11 Cd N2 O7), O'
_chemical_formula_sum            'C28 H22 Cd2 N4 O15'
_chemical_formula_weight         879.32
_space_group_IT_number           18
_space_group_name_Hall           'P 2 2ab'
_space_group_name_H-M_alt        'P 21 21 2'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 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            2
_cell_length_a                   21.9728(11)
_cell_length_b                   8.4040(4)
_cell_length_c                   11.7030(6)
_cell_measurement_reflns_used    7985
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.45
_cell_measurement_theta_min      2.54
_cell_volume                     2161.07(19)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0157
_diffrn_reflns_av_sigmaI/netI    0.0263
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            10663
_diffrn_reflns_theta_full        28.51
_diffrn_reflns_theta_max         28.51
_diffrn_reflns_theta_min         1.74
_exptl_absorpt_coefficient_mu    1.042
_exptl_absorpt_correction_T_max  0.779
_exptl_absorpt_correction_T_min  0.652
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   multi-scan
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.351
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1820
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.24
_refine_diff_density_max         1.237
_refine_diff_density_min         -0.801
_refine_diff_density_rms         0.246
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.06(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.118
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     223
_refine_ls_number_reflns         5196
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.135
_refine_ls_R_factor_all          0.0472
_refine_ls_R_factor_gt           0.0453
_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)+(0.0930P)²+1.6295P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1388
_refine_ls_wR_factor_ref         0.1404
_reflns_number_gt                4957
_reflns_number_total             5504
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4qi00077c2.cif
_cod_data_source_block           D-1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Orthorhombic' was changed
to 'orthorhombic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      'P2(1)2(1)2 '
_cod_database_code               4348237
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-x+1/2, y+1/2, -z'
'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 0.208680(14) 1.11021(4) -0.02065(3) 0.02987(12) Uani 1 1 d .
C3 C 0.2104(3) 1.1023(9) 0.4164(5) 0.0566(16) Uani 1 1 d .
C4 C 0.2633(4) 1.069(2) 0.3494(8) 0.104(6) Uani 1 1 d .
H4 H 0.2999 1.0420 0.3842 0.125 Uiso 1 1 calc R
C5 C 0.2588(4) 1.077(2) 0.2367(6) 0.087(4) Uani 1 1 d .
H5 H 0.2941 1.0576 0.1951 0.104 Uiso 1 1 calc R
C2 C 0.1568(3) 1.112(3) 0.3568(5) 0.095(4) Uani 1 1 d .
H2 H 0.1196 1.1031 0.3943 0.114 Uiso 1 1 calc R
C1 C 0.1592(4) 1.136(2) 0.2394(7) 0.093(5) Uani 1 1 d .
H1 H 0.1245 1.1721 0.2020 0.112 Uiso 1 1 calc R
C6 C 0.2105(3) 1.0991(9) 0.5429(5) 0.0572(16) Uani 1 1 d .
C8 C 0.2601(4) 1.076(2) 0.6042(7) 0.114(6) Uani 1 1 d .
H8 H 0.2965 1.0551 0.5665 0.136 Uiso 1 1 calc R
C7 C 0.1602(4) 1.132(3) 0.6052(8) 0.154(8) Uani 1 1 d .
H7 H 0.1254 1.1715 0.5700 0.184 Uiso 1 1 calc R
N1 N 0.2095(2) 1.1087(7) 0.1782(4) 0.0484(11) Uani 1 1 d .
C10 C 0.1614(4) 1.107(3) -0.2761(6) 0.135(7) Uani 1 1 d .
H10 H 0.1246 1.0953 -0.2378 0.162 Uiso 1 1 calc R
C9 C 0.2602(4) 1.082(3) -0.2786(9) 0.111(6) Uani 1 1 d .
H9 H 0.2971 1.0717 -0.2404 0.133 Uiso 1 1 calc R
N2 N 0.2106(3) 1.1006(7) -0.2181(4) 0.0542(13) Uani 1 1 d .
O4 O 0.11241(15) 0.9739(5) -0.0198(5) 0.0464(10) Uani 1 1 d .
O2 O 0.21929(14) 0.8384(5) -0.0011(4) 0.0389(9) Uani 1 1 d .
O3 O 0.14070(19) 1.3124(5) -0.0289(6) 0.0694(17) Uani 1 1 d .
C11 C 0.1749(2) 0.7477(6) 0.0133(5) 0.0346(10) Uani 1 1 d .
O1 O 0.18192(16) 0.6010(4) 0.0317(4) 0.0435(9) Uani 1 1 d .
C12 C 0.1103(2) 0.8153(6) 0.0105(6) 0.0392(12) Uani 1 1 d .
H12 H 0.0935 0.8084 0.0879 0.047 Uiso 1 1 calc R
C13 C 0.0710(3) 0.7148(9) -0.0672(10) 0.075(3) Uani 1 1 d .
H13 H 0.0732 0.6061 -0.0372 0.090 Uiso 1 1 calc R
O5 O 0.0953(3) 0.7089(13) -0.1762(8) 0.127(4) Uani 1 1 d .
H5A H 0.1162 0.6287 -0.1829 0.190 Uiso 1 1 calc R
C14 C 0.0028(3) 0.7688(9) -0.0537(10) 0.078(3) Uani 1 1 d D
O6 O -0.0190(3) 0.818(2) 0.0185(10) 0.203(7) Uani 1 1 d .
O8 O 0.0000 0.0000 0.2475(15) 0.34(3) Uani 1 2 d S
O7 O -0.0248(5) 0.787(3) -0.1496(12) 0.295(13) Uani 1 1 d 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
O3 Cd1 O2 144.46(14) . .
O3 Cd1 N2 89.7(2) . .
O2 Cd1 N2 93.61(19) . .
O3 Cd1 N1 93.0(2) . .
O2 Cd1 N1 83.96(18) . .
N2 Cd1 N1 177.3(2) . .
O3 Cd1 O4 77.15(14) . .
O2 Cd1 O4 67.48(12) . .
N2 Cd1 O4 90.24(19) . .
N1 Cd1 O4 89.98(19) . .
O3 Cd1 O1 132.85(14) . 3
O2 Cd1 O1 82.69(12) . 3
N2 Cd1 O1 85.78(18) . 3
N1 Cd1 O1 92.66(16) . 3
O4 Cd1 O1 149.60(13) . 3
O3 Cd1 O2 81.16(14) . 3
O2 Cd1 O2 133.27(5) . 3
N2 Cd1 O2 96.69(16) . 3
N1 Cd1 O2 84.13(17) . 3
O4 Cd1 O2 157.18(13) . 3
O1 Cd1 O2 53.00(12) 3 3
C2 C3 C4 115.5(6) . .
C2 C3 C6 120.6(7) . .
C4 C3 C6 123.0(7) . .
C5 C4 C3 118.5(9) . .
N1 C5 C4 126.3(8) . .
C3 C2 C1 118.6(7) . .
N1 C1 C2 122.4(9) . .
C8 C6 C7 114.3(7) . .
C8 C6 C3 123.1(7) . .
C7 C6 C3 122.3(7) . .
C6 C8 C9 122.6(8) . 1_556
C6 C7 C10 119.1(10) . 1_556
C5 N1 C1 116.1(6) . .
C5 N1 Cd1 122.0(4) . .
C1 N1 Cd1 121.9(5) . .
N2 C10 C7 123.2(8) . 1_554
N2 C9 C8 122.9(8) . 1_554
C10 N2 C9 115.1(7) . .
C10 N2 Cd1 120.9(5) . .
C9 N2 Cd1 124.0(6) . .
C12 O4 Cd1 119.4(3) . .
C11 O2 Cd1 122.6(3) . .
C11 O2 Cd1 90.7(3) . 3_545
Cd1 O2 Cd1 146.47(14) . 3_545
O2 C11 O1 121.7(4) . .
O2 C11 C12 119.7(5) . .
O1 C11 C12 118.6(4) . .
C11 O1 Cd1 94.6(3) . 3_545
O4 C12 C13 113.9(6) . .
O4 C12 C11 109.4(4) . .
C13 C12 C11 109.6(5) . .
O5 C13 C12 110.8(7) . .
O5 C13 C14 118.0(8) . .
C12 C13 C14 108.8(7) . .
O6 C14 O7 116.1(9) . .
O6 C14 C13 128.7(10) . .
O7 C14 C13 113.4(10) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O3 2.264(4) .
Cd1 O2 2.308(4) .
Cd1 N2 2.313(5) .
Cd1 N1 2.328(4) .
Cd1 O4 2.406(4) .
Cd1 O1 2.409(4) 3
Cd1 O2 2.499(4) 3
C3 C2 1.371(10) .
C3 C4 1.429(12) .
C3 C6 1.481(8) .
C4 C5 1.324(12) .
C5 N1 1.311(9) .
C2 C1 1.390(11) .
C1 N1 1.335(9) .
C6 C8 1.320(10) .
C6 C7 1.352(11) .
C8 C9 1.373(14) 1_556
C7 C10 1.406(12) 1_556
C10 N2 1.278(9) .
C10 C7 1.406(12) 1_554
C9 N2 1.308(11) .
C9 C8 1.373(14) 1_554
O4 C12 1.380(7) .
O2 C11 1.248(6) .
O2 Cd1 2.499(4) 3_545
C11 O1 1.261(6) .
C11 C12 1.530(6) .
O1 Cd1 2.409(4) 3_545
C12 C13 1.511(9) .
C13 O5 1.384(14) .
C13 C14 1.574(9) .
C14 O6 1.055(15) .
C14 O7 1.285(13) .
