Reversible luminescent colour changes of mononuclear copper(i) complexes based on ligand exchange reactions by N-heteroaromatic vapours.
Ohara, Hiroki; Ogawa, Tomohiro; Yoshida, Masaki; Kobayashi, Atsushi; Kato, Masako; Dalton transactions (Cambridge, England : 2003) 46 (2017) 3755–3760; doi:10.1039/c7dt00532f

data_7042191
_publ_section_title
;
 Reversible luminescent colour changes of mononuclear copper(i) complexes
 based on ligand exchange reactions by N-heteroaromatic vapours.
;
_journal_issue                   11
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3755
_journal_page_last               3760
_journal_paper_doi               10.1039/c7dt00532f
_journal_volume                  46
_journal_year                    2017
_chemical_formula_moiety         'C41 H36 Cl Cu N2 P2'
_chemical_formula_sum            'C41 H36 Cl Cu N2 P2'
_chemical_formula_weight         717.70
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2016-11-27 deposited with the CCDC.
2017-02-21 downloaded from the CCDC.
;
_cell_angle_alpha                90.0000
_cell_angle_beta                 115.945(4)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   9.7116(13)
_cell_length_b                   37.383(5)
_cell_length_c                   10.8691(15)
_cell_measurement_reflns_used    6149
_cell_measurement_temperature    200
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      3.00
_cell_volume                     3548.3(8)
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r16'
_computing_data_collection
'CrystalClear-SM Expert 2.0 r16 (Rigaku, 2013)'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r16'
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla, et al., 2005)'
_diffrn_ambient_temperature      200
_diffrn_detector_area_resol_mean 7.314
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Rigaku Mercury70'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0676
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       48
_diffrn_reflns_limit_k_min       -48
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            36563
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.813
_exptl_absorpt_correction_T_max  0.850
_exptl_absorpt_correction_T_min  0.817
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'NUMABS (Rigaku, 1999)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.343
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1488.00
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.470
_refine_diff_density_min         -0.400
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     424
_refine_ls_number_reflns         8006
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0525
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0408P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1145
_reflns_d_resolution_high        0.7700
_reflns_number_gt                5049
_reflns_number_total             8006
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c7dt00532f2.cif
_cod_data_source_block           CuCl2PPh3_2Mepyz_4_oh0030-a
_cod_depositor_comments
'Adding full bibliography for 7042191--7042192.cif.'
_cod_original_cell_volume        3548.3(9)
_cod_database_code               7042191
_shelx_f_squared_multiplier      1.000