Binding Properties of Solvatochromic Indicators [Cu(X)(acac)(tmen)] (X = PF6- and BF4-, acac-= Acetylacetonate, tmen =N,N,N',N'-Tetramethylethylenediamine) in Solution and the Solid State
Shin-ichiro Noro; Nobuhiro Yanai; Susumu Kitagawa; Tomoyuki Akutagawa; Takayoshi Nakamura; Inorganic Chemistry 47 (2008) 7360–7365; doi:10.1021/ic800685z

data_4305703
_publ_contact_author_email       noro@es.hokudai.ac.jp
_publ_contact_author_fax         +81-11-706-4972
_publ_contact_author_name        'Shin-ichiro Noro'
_publ_contact_author_phone       +81-11-706-2884
_publ_section_title
;
Binding Properties of Solvatochromic Indicators [Cu(X)(acac)(tmen)] (X =
PF6- and BF4-, acac-= Acetylacetonate, tmen
=N,N,N',N'-Tetramethylethylenediamine) in Solution and the Solid State
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7360
_journal_page_last               7365
_journal_paper_doi               10.1021/ic800685z
_journal_volume                  47
_journal_year                    2008
_chemical_formula_moiety         'C11 H25 Cu F6 N2 O3 P '
_chemical_formula_sum            'C11 H25 Cu F6 N2 O3 P'
_chemical_formula_weight         441.84
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_date             2007-02-26
_audit_creation_method           'by CrystalStructure 3.8'
_cell_angle_alpha                90.0000
_cell_angle_beta                 108.306(3)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   9.0330(13)
_cell_length_b                   18.810(3)
_cell_length_c                   11.5638(13)
_cell_measurement_reflns_used    13530
_cell_measurement_temperature    173.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.2
_cell_volume                     1865.4(5)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SIR2002
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.032
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            17975
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    1.325
_exptl_absorpt_correction_T_max  0.767
_exptl_absorpt_correction_T_min  0.767
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            darkblue
_exptl_crystal_density_diffrn    1.573
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             908.00
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.69
_refine_diff_density_min         -0.68
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     240
_refine_ls_number_reflns         3310
_refine_ls_R_factor_gt           0.0464
_refine_ls_shift/su_max          0.0036
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
    Chebychev polynomial with 3 parameters (Carruthers & Watkin, 1979)
    1586.7500    2187.8500    630.7300
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0671
_reflns_number_gt                3297
_reflns_number_total             4252
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ic800685z-file001.cif
_cod_data_source_block           '_070223test'
_cod_original_cell_volume        1865.4(4)
_cod_original_formula_sum        'C11 H25 Cu F6 N2 O3 P '
_cod_database_code               4305703