#------------------------------------------------------------------------------
#$Date: 2023-12-22 17:07:40 +0200 (Fri, 22 Dec 2023) $
#$Revision: 288505 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/03/59/7035979.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_7035979
loop_
_publ_author_name
'Halder, Shibashis'
'Layek, Animesh'
'Ghosh, Koushik'
'Rizzoli, Corrado'
'Ray, Partha Pratim'
'Roy, Partha'
_publ_section_title
;
 A Cd(ii) based metal organic framework: a photosensitive current
 conductor.
;
_journal_issue                   36
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              16149
_journal_page_last               16155
_journal_paper_doi               10.1039/c5dt02100f
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'C14 H10 Cd N6 S2'
_chemical_formula_sum            'C14 H10 Cd N6 S2'
_chemical_formula_weight         438.83
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2015-04-23 deposited with the CCDC.
2015-07-28 downloaded from the CCDC.
;
_cell_angle_alpha                110.302(4)
_cell_angle_beta                 100.984(4)
_cell_angle_gamma                93.003(3)
_cell_formula_units_Z            1
_cell_length_a                   6.0349(13)
_cell_length_b                   8.2409(19)
_cell_length_c                   8.7848(19)
_cell_measurement_reflns_used    226
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      20.51
_cell_measurement_theta_min      ?7.48
_cell_volume                     398.90(15)
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        SAINT
_computing_structure_refinement  'SHELX97-L (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω 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  0.0178
_diffrn_reflns_av_sigmaI/netI    0.0340
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            2411
_diffrn_reflns_theta_full        25.25
_diffrn_reflns_theta_max         25.25
_diffrn_reflns_theta_min         2.54
_exptl_absorpt_coefficient_mu    1.637
_exptl_absorpt_correction_T_max  0.940
_exptl_absorpt_correction_T_min  0.834
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2008)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.827
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             216
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: methanol/water'
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.390
_refine_diff_density_min         -0.434
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     106
_refine_ls_number_reflns         1444
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0356
_refine_ls_R_factor_gt           0.0321
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0430P)²+0.1008P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0744
_refine_ls_wR_factor_ref         0.0764
_reflns_number_gt                1350
_reflns_number_total             1444
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            c5dt02100f2.cif
_cod_data_source_block           SCD2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 7035979.cif.

The following automatic conversions were performed:

data name '_iucr_refine_instruction_details' was replaced with
'_iucr_refine_instructions_details' as specified in the replacement
file 'data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 9268 2022-04-12 08:56:07Z antanas 
;
_cod_database_code               7035979
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-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 0.0000 0.0000 0.0000 0.03274(16) Uani 1 2 d S
S1 S 0.75593(16) 0.26581(13) -0.03917(13) 0.0385(3) Uani 1 1 d .
N1 N 0.0442(5) 0.1245(4) 0.2924(4) 0.0307(7) Uani 1 1 d .
N2 N -0.4243(5) 0.4438(4) 0.4647(4) 0.0358(7) Uani 1 1 d .
N3 N 0.3264(6) 0.1634(5) 0.0027(4) 0.0437(8) Uani 1 1 d .
C1 C 0.2180(6) 0.1069(5) 0.4040(5) 0.0343(9) Uani 1 1 d .
H1 H 0.3288 0.0399 0.3648 0.041 Uiso 1 1 calc R
C2 C 0.2402(7) 0.1832(5) 0.5737(5) 0.0382(9) Uani 1 1 d .
H2 H 0.3612 0.1654 0.6467 0.046 Uiso 1 1 calc R
C3 C 0.0801(6) 0.2865(5) 0.6334(4) 0.0329(8) Uani 1 1 d .
H3 H 0.0933 0.3413 0.7473 0.039 Uiso 1 1 calc R
C4 C -0.1001(6) 0.3071(5) 0.5214(4) 0.0290(8) Uani 1 1 d .
C5 C -0.1116(6) 0.2228(5) 0.3535(4) 0.0317(8) Uani 1 1 d .
H5 H -0.2347 0.2349 0.2783 0.038 Uiso 1 1 calc R
C6 C -0.2711(6) 0.4207(5) 0.5749(5) 0.0328(8) Uani 1 1 d .
H6 H -0.2683 0.4753 0.6874 0.039 Uiso 1 1 calc R
C7 C 0.5031(7) 0.2050(5) -0.0143(4) 0.0333(8) 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
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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'
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'
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
N3 Cd1 N3 180.00(19) . 2
N3 Cd1 N1 93.45(11) . .
N3 Cd1 N1 86.55(11) 2 .
N3 Cd1 N1 86.55(11) . 2
N3 Cd1 N1 93.45(11) 2 2
N1 Cd1 N1 180.00(15) . 2
N3 Cd1 S1 91.75(9) . 2_655
N3 Cd1 S1 88.25(9) 2 2_655
N1 Cd1 S1 89.38(7) . 2_655
N1 Cd1 S1 90.62(7) 2 2_655
N3 Cd1 S1 88.25(9) . 1_455
N3 Cd1 S1 91.75(9) 2 1_455
N1 Cd1 S1 90.62(7) . 1_455
N1 Cd1 S1 89.38(7) 2 1_455
S1 Cd1 S1 180.0 2_655 1_455
C7 S1 Cd1 101.83(13) . 1_655
C5 N1 C1 116.7(3) . .
C5 N1 Cd1 118.6(2) . .
C1 N1 Cd1 124.7(2) . .
C6 N2 N2 112.4(4) . 2_466
C7 N3 Cd1 163.3(3) . .
N1 C1 C2 123.2(3) . .
N1 C1 H1 118.4 . .
C2 C1 H1 118.4 . .
C1 C2 C3 118.9(3) . .
C1 C2 H2 120.5 . .
C3 C2 H2 120.5 . .
C2 C3 C4 119.0(3) . .
C2 C3 H3 120.5 . .
C4 C3 H3 120.5 . .
C3 C4 C5 118.1(3) . .
C3 C4 C6 122.2(3) . .
C5 C4 C6 119.6(3) . .
N1 C5 C4 123.9(3) . .
N1 C5 H5 118.0 . .
C4 C5 H5 118.0 . .
N2 C6 C4 119.1(3) . .
N2 C6 H6 120.5 . .
C4 C6 H6 120.5 . .
N3 C7 S1 179.6(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 N3 2.318(3) .
Cd1 N3 2.318(3) 2
Cd1 N1 2.367(3) .
Cd1 N1 2.367(3) 2
Cd1 S1 2.7846(11) 2_655
Cd1 S1 2.7846(11) 1_455
S1 C7 1.659(4) .
S1 Cd1 2.7846(11) 1_655
N1 C5 1.340(4) .
N1 C1 1.344(4) .
N2 C6 1.278(5) .
N2 N2 1.409(6) 2_466
N3 C7 1.155(5) .
C1 C2 1.378(6) .
C1 H1 0.9300 .
C2 C3 1.379(5) .
C2 H2 0.9300 .
C3 C4 1.381(5) .
C3 H3 0.9300 .
C4 C5 1.381(5) .
C4 C6 1.464(5) .
C5 H5 0.9300 .
C6 H6 0.9300 .
