Electrochromic polymer films containing Re(I) and Pt(II) metal centers.
Farrell, Joshua R.; Lavoie, David P.; Pennell, Ryan T.; Cetin, Anil; Shaw, Janet L.; Ziegler, Christopher J.; Inorganic chemistry 46 (2007) 6840–6842; doi:10.1021/ic700635h

data_4339853
_publ_section_title
;
 Electrochromic polymer films containing Re(I) and Pt(II) metal centers.
;
_journal_issue                   17
_journal_name_full               'Inorganic chemistry'
_journal_page_first              6840
_journal_page_last               6842
_journal_paper_doi               10.1021/ic700635h
_journal_volume                  46
_journal_year                    2007
_chemical_formula_sum            'C21.5 H17 Cl0.5 N O1.5 Re0.5 S2'
_chemical_formula_weight         488.31
_chemical_name_systematic
;
 mer-tricarbonylchlorobis(4-[2,2']bithiophenyl-5-yl-pyridine)rhenium(I)
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_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                 103.926(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   16.742(5)
_cell_length_b                   9.043(3)
_cell_length_c                   26.653(8)
_cell_measurement_reflns_used    3170
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.49
_cell_measurement_theta_min      2.51
_cell_volume                     3917(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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      100(2)
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.968
_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
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0545
_diffrn_reflns_av_sigmaI/netI    0.0568
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            17069
_diffrn_reflns_theta_full        28.34
_diffrn_reflns_theta_max         28.34
_diffrn_reflns_theta_min         1.57
_exptl_absorpt_coefficient_mu    3.427
_exptl_absorpt_correction_T_max  0.7267
_exptl_absorpt_correction_T_min  0.5399
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.656
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1944
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_platon_squeeze_details          ' ?'
_platon_squeeze_void_average_x   0.211
_platon_squeeze_void_average_y   0.116
_platon_squeeze_void_average_z   0.051
_platon_squeeze_void_count_electrons 366.7
_platon_squeeze_void_nr          1
_platon_squeeze_void_volume      1408.9
_refine_diff_density_max         1.317
_refine_diff_density_min         -1.227
_refine_diff_density_rms         0.140
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     195
_refine_ls_number_reflns         4725
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0454
_refine_ls_R_factor_gt           0.0374
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0292P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0739
_refine_ls_wR_factor_ref         0.0764
_reflns_number_gt                4210
_reflns_number_total             4725
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic700635h-file003.cif
_cod_data_source_block           5
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_cell_volume        3916(2)
_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_sum        'C21.50 H17 Cl0.50 N O1.50 Re0.50 S2'
_cod_database_code               4339853