Photoluminescence Switching with Changes in the Coordination Number and Coordinating Volatile Organic Compounds in Tetracyanidonitridorhenium(V) and -technetium(V) Complexes
Hayato Ikeda; Takashi Yoshimura; Akitaka Ito; Eri Sakuda; Noboru Kitamura; Tsutomu Takayama; Tsutomu Sekine; Atsushi Shinohara; Inorganic Chemistry 51 (2012) 12065–12074; doi:10.1021/ic202243d

data_4330983
_publ_contact_author_address
; 
Department of Chemistry, Graduate School of Science, 
Osaka University, Toyonaka 560-0043, Japan
;
_publ_contact_author_email       tyoshi@chem.sci.osaka-u.ac.jp
_publ_contact_author_name        'Takashi Yoshimura'
_publ_section_title
;
 Photoluminescence Switching with Changes in the Coordination Number and
 Coordinating Volatile Organic Compounds in Tetracyanidonitridorhenium(V)
 and -technetium(V) Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              12065
_journal_page_last               12074
_journal_paper_doi               10.1021/ic202243d
_journal_volume                  51
_journal_year                    2012
_chemical_formula_moiety         'C55 H46 N5 O P2 Re '
_chemical_formula_sum            'C55 H46 N5 O P2 Re'
_chemical_formula_weight         1041.16
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      1
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_cell_angle_alpha                64.77(1)
_cell_angle_beta                 81.19(1)
_cell_angle_gamma                80.08(1)
_cell_formula_units_Z            1
_cell_length_a                   9.003(3)
_cell_length_b                   11.174(3)
_cell_length_c                   13.030(5)
_cell_measurement_reflns_used    11603
_cell_measurement_temperature    170.2
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     1163.4(7)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        'teXsan Ver. 2.0'
_computing_publication_material  'teXsan Ver. 2.0'
_computing_structure_refinement  SHELXL97
_computing_structure_solution    SIR92
_diffrn_ambient_temperature      170.2
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 1.0
_diffrn_measured_fraction_theta_max 1.0
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID Imaging Plate'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.037
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            11593
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    2.727
_exptl_absorpt_correction_T_max  0.849
_exptl_absorpt_correction_T_min  0.676
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Higashi, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.486
_exptl_crystal_description       block
_exptl_crystal_F_000             524.00
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.060
_refine_diff_density_max         5.625
_refine_diff_density_min         -0.95
_refine_ls_abs_structure_details Flack
_refine_ls_abs_structure_Flack   0.114(7)
_refine_ls_extinction_coef       0.0000
_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   1.092
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     572
_refine_ls_number_reflns         8689
_refine_ls_R_factor_gt           0.0487
_refine_ls_shift/su_max          -0.0020
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.0830P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1251
_reflns_number_gt                8612
_reflns_number_total             8689
_reflns_threshold_expression     >2.0sigma(I)
_cod_data_source_file            ic202243d_si_002_4.cif
_cod_data_source_block           (PPh4)2[ReN(CN)4(acetone)]
_cod_original_cell_volume        1163(2)
_cod_original_sg_symbol_H-M      'P 1 '
_cod_original_formula_sum        'C55 H46 N5 O P2 Re '
_cod_database_code               4330983