#------------------------------------------------------------------------------
#$Date: 2019-11-23 10:18:02 +0200 (Sat, 23 Nov 2019) $
#$Revision: 232839 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/82/4348238.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_4348238
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                   21.9953(12)
_cell_length_b                   8.4064(5)
_cell_length_c                   11.7118(7)
_cell_measurement_reflns_used    9074
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      29.63
_cell_measurement_theta_min      2.54
_cell_volume                     2165.5(2)
_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 0.992
_diffrn_measured_fraction_theta_max 0.992
_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  0.0220
_diffrn_reflns_av_sigmaI/netI    0.0180
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            36644
_diffrn_reflns_theta_full        29.82
_diffrn_reflns_theta_max         29.82
_diffrn_reflns_theta_min         1.74
_exptl_absorpt_coefficient_mu    1.040
_exptl_absorpt_correction_T_max  0.779
_exptl_absorpt_correction_T_min  0.653
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   multi-scan
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.349
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             868
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.24
_refine_diff_density_max         1.103
_refine_diff_density_min         -0.846
_refine_diff_density_rms         0.247
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.03(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     223
_refine_ls_number_reflns         5983
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0446
_refine_ls_R_factor_gt           0.0422
_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)+(0.0965P)²+1.6580P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1296
_refine_ls_wR_factor_ref         0.1318
_reflns_number_gt                5664
_reflns_number_total             6225
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4qi00077c2.cif
_cod_data_source_block           L-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               4348238
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 0.208799(11) 1.10938(3) 0.52013(3) 0.03047(9) Uani 1 1 d .
C3 C 0.2105(3) 1.0977(8) 0.9566(5) 0.0589(14) Uani 1 1 d .
C7 C 0.2107(3) 1.0994(8) 1.0831(4) 0.0568(13) Uani 1 1 d .
C5 C 0.2621(3) 1.095(3) 0.7776(8) 0.122(6) Uani 1 1 d .
H5 H 0.2994 1.1010 0.7404 0.147 Uiso 1 1 calc R
C8 C 0.2632(4) 1.068(2) 1.1470(7) 0.100(5) Uani 1 1 d .
H8 H 0.3000 1.0446 1.1115 0.121 Uiso 1 1 calc R
C2 C 0.1598(4) 1.122(3) 0.8945(7) 0.144(7) Uani 1 1 d .
H2 H 0.1243 1.1595 0.9281 0.173 Uiso 1 1 calc R
C4 C 0.2605(3) 1.080(2) 0.8954(7) 0.115(5) Uani 1 1 d .
H4 H 0.2965 1.0566 0.9335 0.138 Uiso 1 1 calc R
C10 C 0.2582(3) 1.0715(13) 0.2644(5) 0.078(3) Uani 1 1 d .
H10 H 0.2927 1.0459 0.3064 0.094 Uiso 1 1 calc R
C9 C 0.1596(3) 1.1381(17) 0.2586(6) 0.085(3) Uani 1 1 d .
H9 H 0.1254 1.1775 0.2957 0.102 Uiso 1 1 calc R
C6 C 0.1566(3) 1.114(2) 1.1449(5) 0.094(3) Uani 1 1 d .
H6 H 0.1192 1.1078 1.1082 0.112 Uiso 1 1 calc R
N2 N 0.2114(2) 1.0997(6) 0.7174(4) 0.0526(10) Uani 1 1 d .
N1 N 0.20987(19) 1.1076(6) 0.3210(3) 0.0484(9) Uani 1 1 d .
O1 O 0.21951(11) 0.8375(3) 0.5014(3) 0.0387(7) Uani 1 1 d .
O2 O 0.11243(13) 0.9727(4) 0.5200(4) 0.0484(9) Uani 1 1 d .
O7 O 0.14069(15) 1.3110(4) 0.5286(6) 0.0722(16) Uani 1 1 d .
C13 C 0.11028(16) 0.8131(4) 0.4903(5) 0.0380(10) Uani 1 1 d .
H13 H 0.0940 0.8066 0.4126 0.046 Uiso 1 1 calc R
C12 C 0.17476(16) 0.7461(4) 0.4876(5) 0.0349(8) Uani 1 1 d .
C14 C 0.0706(2) 0.7136(7) 0.5646(9) 0.076(2) Uani 1 1 d .
H14 H 0.0718 0.6046 0.5351 0.091 Uiso 1 1 calc R
O3 O 0.18177(13) 0.6002(3) 0.4690(3) 0.0443(7) Uani 1 1 d .
O4 O 0.0954(3) 0.7116(11) 0.6769(7) 0.123(3) Uani 1 1 d .
H4A H 0.1179 0.6345 0.6839 0.185 Uiso 1 1 calc R
C15 C 0.0030(2) 0.7711(7) 0.5600(9) 0.076(2) Uani 1 1 d .
O6 O -0.0181(3) 0.8195(17) 0.4750(9) 0.195(6) Uani 1 1 d .
C1 C 0.1626(3) 1.088(2) 0.7761(6) 0.125(6) Uani 1 1 d .
H1 H 0.1271 1.0563 0.7393 0.150 Uiso 1 1 calc R
O5 O -0.0252(4) 0.774(2) 0.6315(12) 0.285(11) Uani 1 1 d .
O8 O 0.0000 0.0000 0.2447(15) 0.40(3) Uani 1 2 d S
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
O7 Cd1 O1 144.37(11) . .
O7 Cd1 N2 89.9(2) . .
O1 Cd1 N2 93.32(16) . .
O7 Cd1 N1 93.2(2) . .
O1 Cd1 N1 84.11(15) . .
N2 Cd1 N1 176.90(17) . .
O7 Cd1 O2 77.00(11) . .
O1 Cd1 O2 67.53(9) . .
N2 Cd1 O2 90.31(16) . .
N1 Cd1 O2 90.30(16) . .
O7 Cd1 O3 133.00(11) . 3_556
O1 Cd1 O3 82.63(9) . 3_556
N2 Cd1 O3 85.51(15) . 3_556
N1 Cd1 O3 92.43(14) . 3_556
O2 Cd1 O3 149.58(10) . 3_556
O7 Cd1 O1 81.22(11) . 3_556
O1 Cd1 O1 133.38(4) . 3_556
N2 Cd1 O1 96.44(14) . 3_556
N1 Cd1 O1 84.13(14) . 3_556
O2 Cd1 O1 157.17(10) . 3_556
O3 Cd1 O1 53.06(9) 3_556 3_556
C4 C3 C2 114.4(7) . .
C4 C3 C7 122.7(6) . .
C2 C3 C7 122.8(6) . .
C6 C7 C8 116.2(6) . .
C6 C7 C3 121.0(6) . .
C8 C7 C3 122.3(6) . .
N2 C5 C4 120.8(7) . .
C10 C8 C7 117.5(7) 1_556 .
C3 C2 C1 117.6(9) . .
C3 C4 C5 123.4(7) . .
N1 C10 C8 125.7(7) . 1_554
C6 C9 N1 123.1(7) 1_554 .
C9 C6 C7 118.9(6) 1_556 .
C1 N2 C5 114.9(6) . .
C1 N2 Cd1 121.3(4) . .
C5 N2 Cd1 123.7(5) . .
C10 N1 C9 116.2(5) . .
C10 N1 Cd1 121.6(4) . .
C9 N1 Cd1 122.1(4) . .
C12 O1 Cd1 122.5(2) . .
C12 O1 Cd1 90.7(2) . 3_546
Cd1 O1 Cd1 146.62(12) . 3_546
C13 O2 Cd1 119.4(2) . .
O2 C13 C14 114.6(5) . .
O2 C13 C12 109.3(3) . .
C14 C13 C12 110.5(4) . .
O3 C12 O1 121.5(3) . .
O3 C12 C13 118.6(3) . .
O1 C12 C13 119.9(3) . .
O4 C14 C13 108.7(5) . .
O4 C14 C15 113.6(7) . .
C13 C14 C15 111.3(5) . .
C12 O3 Cd1 94.7(2) . 3_546
O5 C15 O6 116.2(8) . .
O5 C15 C14 122.9(11) . .
O6 C15 C14 120.9(8) . .
N2 C1 C2 123.1(8) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O7 2.264(3) .
Cd1 O1 2.308(3) .
Cd1 N2 2.313(5) .
Cd1 N1 2.332(4) .
Cd1 O2 2.411(3) .
Cd1 O3 2.412(3) 3_556
Cd1 O1 2.495(3) 3_556
C3 C4 1.321(9) .
C3 C2 1.345(9) .
C3 C7 1.482(7) .
C7 C6 1.398(9) .
C7 C8 1.401(11) .
C5 N2 1.320(9) .
C5 C4 1.386(12) .
C8 C10 1.381(11) 1_556
C2 C1 1.416(12) .
C10 N1 1.289(8) .
C10 C8 1.381(11) 1_554
C9 C6 1.348(11) 1_554
C9 N1 1.351(8) .
C6 C9 1.348(11) 1_556
N2 C1 1.278(8) .
O1 C12 1.259(4) .
O1 Cd1 2.495(3) 3_546
O2 C13 1.387(5) .
C13 C14 1.489(7) .
C13 C12 1.526(5) .
C12 O3 1.254(5) .
C14 O4 1.424(12) .
C14 C15 1.565(8) .
O3 Cd1 2.411(3) 3_546
C15 O5 1.041(13) .
C15 O6 1.171(13) .
