Electrochromic Metallo-Organic Nanoscale Films: Fabrication, Color Range, and Devices.
Elool Dov, Neta; Shankar, Sreejith; Cohen, Dana; Bendikov, Tatyana; Rechav, Katya; Shimon, Linda J. W.; Lahav, Michal; van der Boom, Milko E.; Journal of the American Chemical Society 139 (2017) 11471–11481; doi:10.1021/jacs.7b04217

data_4131336
_publ_section_title
;
 Electrochromic Metallo-Organic Nanoscale Films: Fabrication, Color Range,
 and Devices.
;
_journal_issue                   33
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              11471
_journal_page_last               11481
_journal_paper_doi               10.1021/jacs.7b04217
_journal_volume                  139
_journal_year                    2017
_chemical_formula_moiety         'C54 H45 Fe N9, 2(F6 P)'
_chemical_formula_sum            'C54 H45 F12 Fe N9 P2'
_chemical_formula_weight         1165.78
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                74.223(10)
_cell_angle_beta                 77.054(10)
_cell_angle_gamma                79.381(11)
_cell_formula_units_Z            4
_cell_length_a                   15.2797(11)
_cell_length_b                   21.3748(15)
_cell_length_c                   21.7718(15)
_cell_measurement_reflns_used    3462
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.4
_cell_volume                     6610.9(9)
_computing_cell_refinement       'Crystal Clear (Rigaku 2015)'
_computing_data_collection       'Crystal Clear (Rigaku 2015)'
_computing_data_reduction        'Crystal Clear (Rigaku 2015)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXT-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.573
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Rigaku XtaLab'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1349
_diffrn_reflns_av_unetI/netI     0.0998
_diffrn_reflns_Laue_measured_fraction_full 0.573
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            55317
_diffrn_reflns_point_group_measured_fraction_full 0.573
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         20.816
_diffrn_reflns_theta_min         2.421
_diffrn_source                   MX003
_exptl_absorpt_coefficient_mu    0.348
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.92
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Requad
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.171
_exptl_crystal_description       plate
_exptl_crystal_F_000             2384
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.010
_platon_squeeze_details
;
;
_refine_diff_density_max         1.291
_refine_diff_density_min         -0.314
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.937
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1546
_refine_ls_number_reflns         13716
_refine_ls_number_restraints     208
_refine_ls_restrained_S_all      0.934
_refine_ls_R_factor_all          0.1296
_refine_ls_R_factor_gt           0.0776
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1362P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1985
_refine_ls_wR_factor_ref         0.2301
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7471
_reflns_number_total             13716
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja7b04217_si_002.cif
_cod_data_source_block           complex1
_cod_database_code               4131336
_shelx_estimated_absorpt_t_min   0.903
_shelx_estimated_absorpt_t_max   0.997
_shelxl_version_number           2013-4
_shelx_res_checksum              32120
_shelx_hkl_checksum              32786