From 2D →3D interpenetration to packing: N coligand-driven structural assembly and tuning of luminescent sensing activities towards Fe<sup>3+</sup> and Cr<sub>2</sub>O<sub>7</sub><sup>2-</sup> ions.
Chen, Zhiwei; Mi, Xiuna; Lu, Jing; Wang, Suna; Li, Yunwu; Dou, Jianmin; Li, Dacheng; Dalton transactions (Cambridge, England : 2003) 47 (2018) 6240–6249; doi:10.1039/c8dt00909k

data_7045981
_publ_section_title
;
 From 2D \\rightarrow 3D interpenetration to packing: N coligand-driven
 structural assembly and tuning of luminescent sensing activities towards
 Fe<sup>3+</sup> and Cr<sub>2</sub>O<sub>7</sub><sup>2-</sup> ions.
;
_journal_issue                   17
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6240
_journal_page_last               6249
_journal_paper_doi               10.1039/c8dt00909k
_journal_volume                  47
_journal_year                    2018
_chemical_formula_sum            'C32 H24 Cd N2 O4 S2'
_chemical_formula_weight         677.05
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yac'
_space_group_name_H-M_alt        'P 1 2/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yac'
_symmetry_space_group_name_H-M   'P 1 2/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2018-02-01 deposited with the CCDC.
2018-04-09 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 100.120(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.7075(14)
_cell_length_b                   11.6951(11)
_cell_length_c                   21.0903(19)
_cell_measurement_reflns_used    2632
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      21.943
_cell_measurement_theta_min      2.297
_cell_volume                     3814.0(6)
_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      298(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.1002
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6714
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.30
_exptl_absorpt_coefficient_mu    0.713
_exptl_absorpt_correction_T_max  0.9257
_exptl_absorpt_correction_T_min  0.7492
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.179
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1368
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.11
_platon_squeeze_details          ' '
_refine_diff_density_max         1.372
_refine_diff_density_min         -1.149
_refine_diff_density_rms         0.129
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         6714
_refine_ls_number_restraints     35
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.1375
_refine_ls_R_factor_gt           0.0708
_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/[\s^2^(Fo^2^)+(0.1080P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1864
_refine_ls_wR_factor_ref         0.2154
_reflns_number_gt                3407
_reflns_number_total             6714
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c8dt00909k2.cif
_cod_data_source_block           160118g
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/home/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 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7045981--7045983.cif.
;
_cod_original_sg_symbol_H-M      'P2/n  '
_cod_database_code               7045981