Barometric sensitive coatings based upon osmium complexes dissolved in a fluoroacrylic polymer
Carlson, Brenden; Bullock, John P.; Hance, Timothy M.; Phelan, Gregory D.; Analytical chemistry 81 (2009) 262–267; doi:10.1021/ac801945u

data_1503632
_publ_section_title
;
 Barometric sensitive coatings based upon osmium complexes dissolved in a
 fluoroacrylic polymer
;
_journal_issue                   1
_journal_name_full               'Analytical chemistry'
_journal_page_first              262
_journal_page_last               267
_journal_paper_doi               10.1021/ac801945u
_journal_volume                  81
_journal_year                    2009
_chemical_formula_moiety         'C38 H48 N4 Os P2, 2(C4 F7 O2)'
_chemical_formula_sum            'C46 H48 F14 N4 O4 Os P2'
_chemical_formula_weight         1239.02
_chemical_name_common            OsTMeDMPEHFB
_chemical_name_systematic
;
 OsTMeDMPEHFB
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 127.3841(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   44.4150(9)
_cell_length_b                   10.3610(3)
_cell_length_c                   27.4400(8)
_cell_measurement_reflns_used    117
_cell_measurement_temperature    296(2)
_cell_volume                     10033.6(5)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       KappaCCD
_computing_data_reduction        'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'maXus, Zortep'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR97
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.932
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\f and \w 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  0.0898
_diffrn_reflns_av_sigmaI/netI    0.1440
_diffrn_reflns_limit_h_max       57
_diffrn_reflns_limit_h_min       -56
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            19092
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.56
_diffrn_reflns_theta_min         2.05
_exptl_absorpt_coefficient_mu    2.704
_exptl_absorpt_correction_T_max  0.7661
_exptl_absorpt_correction_T_min  0.6498
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   HKL2000
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.640
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cut-block
_exptl_crystal_F_000             4928
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.692
_refine_diff_density_min         -1.400
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     650
_refine_ls_number_reflns         10810
_refine_ls_number_restraints     250
_refine_ls_restrained_S_all      1.110
_refine_ls_R_factor_all          0.1933
_refine_ls_R_factor_gt           0.0597
_refine_ls_shift/su_max          0.021
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0283P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1199
_refine_ls_wR_factor_ref         0.1582
_reflns_number_gt                3813
_reflns_number_total             10810
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ac801945u_si_002.cif
_cod_data_source_block           shelxl
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        10033.5(5)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               1503632