Water-based oxygen-sensor films.
Habibagahi, Arezoo; Mébarki, Youssef; Sultan, Yasir; Yap, Glenn P. A.; Crutchley, Robert J.; ACS applied materials & interfaces 1 (2009) 1785–1792; doi:10.1021/am900306a

data_4511021
_publ_section_title
;
 Water-based oxygen-sensor films.
;
_journal_issue                   8
_journal_name_full               'ACS applied materials &amp; interfaces'
_journal_page_first              1785
_journal_page_last               1792
_journal_paper_doi               10.1021/am900306a
_journal_volume                  1
_journal_year                    2009
_chemical_formula_sum            'C35.25 H34.5 Cl0.5 F3 Ir N4 O3 S'
_chemical_formula_weight         861.15
_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                117.569(5)
_cell_angle_beta                 104.876(5)
_cell_angle_gamma                100.075(5)
_cell_formula_units_Z            4
_cell_length_a                   15.164(5)
_cell_length_b                   17.083(6)
_cell_length_c                   17.242(6)
_cell_measurement_reflns_used    439
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      23.43
_cell_measurement_theta_min      1.62
_cell_volume                     3595(2)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2001)'
_computing_publication_material  'SHELXTL (Sheldrick, 2001)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 836.6
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker AXS APEX diffractometer'
_diffrn_measurement_method       \w
_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  0.0401
_diffrn_reflns_av_sigmaI/netI    0.0438
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            38770
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.62
_diffrn_standards_decay_%        1
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.864
_exptl_absorpt_correction_T_max  0.7448
_exptl_absorpt_correction_T_min  0.4414
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2003)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.591
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1706
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.08
_platon_squeeze_details
;

PLATON Reference : Spek, A.L. (2003), J.Appl.Cryst. 36, 7-13

Void space analysis consistent with initial solutions showing
four triflate counterions and one methylene chloride solvent
per unit cell.  

;
_refine_diff_density_max         2.806
_refine_diff_density_min         -1.065
_refine_diff_density_rms         0.132
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     811
_refine_ls_number_reflns         12670
_refine_ls_number_restraints     1632
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.0656
_refine_ls_R_factor_gt           0.0516
_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^)+(0.0991P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1433
_refine_ls_wR_factor_ref         0.1526
_reflns_number_gt                9231
_reflns_number_total             12670
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            am900306a_si_002.cif
_cod_data_source_block           bobr004s
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/ACS/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 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C35.25 H34.50 Cl0.50 F3 Ir N4 O3 S'
_cod_database_code               4511021