Effect of the Environment on Molecular Properties: Synthesis, Structure, and Photoluminescence of Cu(I) Bis(2,9-dimethyl-1,10-phenanthroline) Nanoclusters in Eight Different Supramolecular Frameworks
Zheng, Shao-Liang; Gembicky, Milan; Messerschmidt, Marc; Dominiak, Paulina M.; Coppens, Philip; Inorganic Chemistry 45 (2006) 9281–9289; doi:10.1021/ic0609709

data_4332860
_publ_section_title
;
 Effect of the Environment on Molecular Properties:&#x00A0; Synthesis,
 Structure, and Photoluminescence of Cu(I)
 Bis(2,9-dimethyl-1,10-phenanthroline) Nanoclusters in Eight Different
 Supramolecular Frameworks
;
_journal_issue                   23
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9281
_journal_page_last               9289
_journal_paper_doi               10.1021/ic0609709
_journal_volume                  45
_journal_year                    2006
_chemical_formula_sum            'C48 H41 Cu N4 O3'
_chemical_formula_weight         785.39
_chemical_name_common            Cu(dmp)2-THPE
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 131.779(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.890(2)
_cell_length_b                   17.595(2)
_cell_length_c                   20.016(2)
_cell_measurement_reflns_used    642
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      2.5
_cell_volume                     3910.5(9)
_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      90(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0317
_diffrn_reflns_av_sigmaI/netI    0.0194
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            57867
_diffrn_reflns_theta_full        27.95
_diffrn_reflns_theta_max         27.95
_diffrn_reflns_theta_min         1.79
_exptl_absorpt_coefficient_mu    0.607
_exptl_absorpt_correction_T_max  0.9418
_exptl_absorpt_correction_T_min  0.8882
_exptl_absorpt_correction_type   'empirical SADABS'
_exptl_absorpt_process_details
'Blessing, R. (1995) Acta Crystallogr., A51, 33-38'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.334
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1640
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.497
_refine_diff_density_min         -0.526
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    difmap
_refine_ls_matrix_type           full
_refine_ls_number_parameters     508
_refine_ls_number_reflns         9368
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0407
_refine_ls_R_factor_gt           0.0363
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0615P)^2^+2.7678P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1048
_refine_ls_wR_factor_ref         0.1091
_reflns_number_gt                8440
_reflns_number_total             9368
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0609709sup1.cif
_cod_data_source_block           Cu(dmp)2-THPE
_cod_original_cell_volume        3910.5(8)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               4332860