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_7045983
_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            'C68 H52 Cd2 N4 O8 S4'
_chemical_formula_weight         1406.18
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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_creation_method           SHELXL-97
_audit_update_record
;
2018-02-01 deposited with the CCDC.
2018-04-09 downloaded from the CCDC.
;
_cell_angle_alpha                81.8020(10)
_cell_angle_beta                 86.136(2)
_cell_angle_gamma                88.281(2)
_cell_formula_units_Z            2
_cell_length_a                   14.0069(13)
_cell_length_b                   15.8052(14)
_cell_length_c                   20.7852(18)
_cell_measurement_reflns_used    2883
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      19.921
_cell_measurement_theta_min      2.605
_cell_volume                     4543.1(7)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_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 0.971
_diffrn_measured_fraction_theta_max 0.971
_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
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_diffrn_reflns_av_R_equivalents  0.0000
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_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            18282
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         26.50
_diffrn_reflns_theta_min         2.30
_exptl_absorpt_coefficient_mu    0.601
_exptl_absorpt_correction_T_max  0.9048
_exptl_absorpt_correction_T_min  0.8499
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.028
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1424
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.17
_platon_squeeze_details          ' '
_refine_diff_density_max         1.578
_refine_diff_density_min         -0.698
_refine_diff_density_rms         0.116
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     775
_refine_ls_number_reflns         18282
_refine_ls_number_restraints     141
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.1826
_refine_ls_R_factor_gt           0.0871
_refine_ls_shift/su_max          0.040
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0450P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1932
_refine_ls_wR_factor_ref         0.2089
_reflns_number_gt                5929
_reflns_number_total             18282
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c8dt00909k2.cif
_cod_data_source_block           160227g
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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      'P-1   '
_cod_database_code               7045983