Self-assembled molecular squares containing metal-based donor: synthesis and application in the sensing of nitro-aromatics.
Vajpayee, Vaishali; Kim, Hyunuk; Mishra, Anurag; Mukherjee, Partha Sarathi; Stang, Peter J.; Lee, Min Hyung; Kim, Hwan Kyu; Chi, Ki-Whan; Dalton transactions (Cambridge, England : 2003) 40 (2011) 3112–3115; doi:10.1039/c0dt01481h

data_7015313
_publ_section_title
;
 Self-assembled molecular squares containing metal-based donor:
 synthesis and application in the sensing of nitro-aromatics.
;
_journal_issue                   13
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3112
_journal_page_last               3115
_journal_paper_doi               10.1039/c0dt01481h
_journal_volume                  40
_journal_year                    2011
_chemical_formula_sum
'C128.52 H147.02 F12 Fe2 N4 O14.99 P8 Pd2 Pt2 S4'
_chemical_formula_weight         3306.28
_chemical_name_systematic
;
?
;
_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_creation_method           SHELXL-97
_cell_angle_alpha                94.76(3)
_cell_angle_beta                 93.90(3)
_cell_angle_gamma                94.29(3)
_cell_formula_units_Z            2
_cell_length_a                   13.682(3)
_cell_length_b                   20.077(4)
_cell_length_c                   26.280(5)
_cell_measurement_reflns_used    15079
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.38
_cell_measurement_theta_min      1.70
_cell_volume                     7154(3)
_computing_cell_refinement       'DENZO (Z. Otwinowski and W. Minor, 1997)'
_computing_data_collection       'ADSC Quantum software'
_computing_data_reduction        'HKL2000 (Z. Otwinowski and W. Minor, 1997)'
_computing_molecular_graphics    'Materials Studio 5.0'
_computing_publication_material  'Materials Studio 5.0'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.915
_diffrn_measured_fraction_theta_max 0.708
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_monochromator  'Si(111) double crystal monochromator'
_diffrn_radiation_source         'bending magnet 6B MX beamline'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.90000
_diffrn_reflns_av_R_equivalents  0.0195
_diffrn_reflns_av_sigmaI/netI    0.0322
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            29184
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         30.38
_diffrn_reflns_theta_min         1.70
_exptl_absorpt_coefficient_mu    4.228
_exptl_absorpt_correction_T_max  0.8836
_exptl_absorpt_correction_T_min  0.4852
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   HKL2000
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.535
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             3316
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.594
_refine_diff_density_min         -1.405
_refine_diff_density_rms         0.135
_refine_ls_extinction_coef       0.0035(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1651
_refine_ls_number_reflns         15082
_refine_ls_number_restraints     498
_refine_ls_restrained_S_all      1.127
_refine_ls_R_factor_all          0.0927
_refine_ls_R_factor_gt           0.0800
_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/[\s^2^(Fo^2^)+(0.1854P)^2^+6.6957P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2329
_refine_ls_wR_factor_ref         0.2499
_reflns_number_gt                12073
_reflns_number_total             15082
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0dt01481h.txt
_cod_data_source_block           p-1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_cell_volume        7154(2)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7015313