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_7015314
_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            'C127 H157 Cl6 F12 Fe2 N4 O21.5 P8 Pt4 S4'
_chemical_formula_weight         3792.33
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                 96.35(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.851(3)
_cell_length_b                   22.464(5)
_cell_length_c                   51.056(10)
_cell_measurement_reflns_used    19153
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.38
_cell_measurement_theta_min      1.26
_cell_volume                     15789(6)
_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 0.980
_diffrn_measured_fraction_theta_max 0.816
_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  0.0660
_diffrn_reflns_av_sigmaI/netI    0.0478
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       56
_diffrn_reflns_limit_l_min       -57
_diffrn_reflns_number            61729
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         30.38
_diffrn_reflns_theta_min         1.26
_exptl_absorpt_coefficient_mu    6.479
_exptl_absorpt_correction_T_max  0.5635
_exptl_absorpt_correction_T_min  0.3173
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   HKL2000
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.595
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             7508
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.10
_refine_diff_density_max         3.815
_refine_diff_density_min         -2.164
_refine_diff_density_rms         0.228
_refine_ls_extinction_coef       0.00074(11)
_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   1.567
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1722
_refine_ls_number_reflns         19153
_refine_ls_number_restraints     1000
_refine_ls_restrained_S_all      1.573
_refine_ls_R_factor_all          0.1474
_refine_ls_R_factor_gt           0.1220
_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^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3434
_refine_ls_wR_factor_ref         0.3743
_reflns_number_gt                13674
_reflns_number_total             19153
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0dt01481h.txt
_cod_data_source_block           p21c
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' tag value 'Monoclinc' was replaced with
'monoclinic' value as specified in the replacement file
'/home/robertas/cod-tools/perl-scripts/inputs/replacement_values.lst'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        15789(5)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_original_formula_sum        'C127 H157 Cl6 F12 Fe2 N4 O21.50 P8 Pt4 S4'
_cod_database_code               7015314