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_4332864
_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            'C39 H41 Cu N4 O7'
_chemical_formula_weight         741.30
_chemical_name_common            Cu(dmp)2-CTHA-EtOH
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 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                 120.1218(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.8934(8)
_cell_length_b                   18.5392(8)
_cell_length_c                   12.4552(6)
_cell_measurement_reflns_used    436
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      2.5
_cell_volume                     3573.8(3)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2004)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXTL (Bruker)'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0196
_diffrn_reflns_av_sigmaI/netI    0.0328
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            22176
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.71
_exptl_absorpt_coefficient_mu    0.667
_exptl_absorpt_correction_T_max  0.8563
_exptl_absorpt_correction_T_min  0.8050
_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    1.378
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1552
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.24
_refine_diff_density_max         1.343
_refine_diff_density_min         -0.781
_refine_diff_density_rms         0.088
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.019(18)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     444
_refine_ls_number_reflns         6995
_refine_ls_number_restraints     32
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0654
_refine_ls_R_factor_gt           0.0635
_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^)+(0.0752P)^2^+18.3890P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1604
_refine_ls_wR_factor_ref         0.1623
_reflns_number_gt                6773
_reflns_number_total             6995
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0609709sup1.cif
_cod_data_source_block           Cu(dmp)2-CTHA-EtOH
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
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_cod_original_sg_symbol_H-M      Cc
_cod_database_code               4332864