A Highly Emissive Heteroleptic Copper(I) Bis(phenanthroline) Complex: [Cu(dbp)(dmp)]+ (dbp = 2,9-Di-tert-butyl-1,10-phenanthroline; dmp = 2,9-Dimethyl-1,10-phenanthroline)
Mark T. Miller; Peter K. Gantzel; Timothy B. Karpishin; Journal of the American Chemical Society 121 (1999) 4292–4293; doi:10.1021/ja9901415

data_4116378
_publ_section_title
;
 A Highly Emissive Heteroleptic Copper(I) Bis(phenanthroline) Complex:
 [Cu(dbp)(dmp)]+ (dbp = 2,9-Di-tert-butyl-1,10-phenanthroline; dmp =
 2,9-Dimethyl-1,10-phenanthroline)
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              4292
_journal_page_last               4293
_journal_paper_doi               10.1021/ja9901415
_journal_volume                  121
_journal_year                    1999
_chemical_formula_sum            'C34 H36 Cu F6 N4 P'
_chemical_formula_weight         709.18
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 91.23(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.489(7)
_cell_length_b                   11.983(7)
_cell_length_c                   18.102(13)
_cell_measurement_temperature    295(2)
_cell_volume                     3359(3)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens SHELXTL'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      295(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       '\w 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  0.0443
_diffrn_reflns_av_sigmaI/netI    0.0560
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            8351
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.71
_diffrn_standards_interval_count 197
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.761
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.402
_exptl_crystal_F_000             1464
_exptl_crystal_size_max          1.00
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.150
_refine_diff_density_min         -0.420
_refine_diff_density_rms         0.083
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.044
_refine_ls_goodness_of_fit_obs   1.042
_refine_ls_matrix_type           full
_refine_ls_number_parameters     845
_refine_ls_number_reflns         8090
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.044
_refine_ls_restrained_S_obs      1.042
_refine_ls_R_factor_all          0.0877
_refine_ls_R_factor_obs          0.0648
_refine_ls_shift/esd_max         -0.763
_refine_ls_shift/esd_mean        0.063
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1082P)^2^+0.8489P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1901
_refine_ls_wR_factor_obs         0.1662
_reflns_number_observed          6359
_reflns_number_total             8090
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ja9901415.cif
_cod_data_source_block           C34H36CuF6N4P
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1082P)^2^+0.8489P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.1082P)^2^+0.8489P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        3358.9(36)
_cod_database_code               4116378