A Twist on the Copper Center in the Crystal Structure of [Cu(dnpp)2]PF6 and the Charge-Transfer Excited State? (dnpp = 2,9-Dineopentyl-1,10-phenanthroline)
Michèle K. Eggleston; Phillip E. Fanwick; Alexander J. Pallenberg; David R. McMillin; Inorganic Chemistry 36 (1997) 4007–4010; doi:10.1021/ic970135e

data_4323564
_publ_contact_author
;
     David R. McMillin
     Department of Chemistry
     Purdue University
     W. Lafayette
     IN 47907-1393
     USA
;
_publ_contact_author_email       mcmillin@.vm.cc.purdue.edu
_publ_contact_author_fax         '(317) 494 0239'
_publ_contact_author_phone       '(317) 494 5452'
_publ_section_title
;
 A Twist on the Copper Center in the Crystal Structure of [Cu(dnpp)2]PF6
 and the Charge-Transfer Excited State? (dnpp =
 2,9-Dineopentyl-1,10-phenanthroline)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4007
_journal_page_last               4010
_journal_paper_doi               10.1021/ic970135e
_journal_volume                  36
_journal_year                    1997
_chemical_formula_sum            'C44 H56 Cu F6 N4 P'
_chemical_formula_weight         849.47
_chemical_name_systematic
;2,9-dineopentyl-1,10-phenanthroline copper(I)
pentaflourophosphate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_type_scat_source
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_audit_creation_date             10-06-96
_audit_creation_method           from_MolEN_and_SHELXL
_cell_angle_alpha                79.376(7)
_cell_angle_beta                 86.989(7)
_cell_angle_gamma                69.981(7)
_cell_formula_units_Z            2
_cell_length_a                   10.2755(10)
_cell_length_b                   13.9750(12)
_cell_length_c                   16.4354(12)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296
_cell_measurement_theta_max      45
_cell_measurement_theta_min      40
_cell_volume                     2179.4(3)
_computing_cell_refinement       CAD4_(Enraf-Nonius,_1977)
_computing_data_collection       CAD4_(Enraf-Nonius,_1977)
_computing_data_reduction        PROCESS_MolEN_(Fair,_1990)
_computing_molecular_graphics    ORTEP_(Johnson,_1976)
_computing_publication_material  CIF_VAX_MolEN_(Fair,_1990)
_computing_structure_refinement  SHELX93_(Sheldrick,_1993)
_computing_structure_solution    PATTY_(DIRDIF92,_Beurskins,_1992)
_diffrn_ambient_temperature      296
_diffrn_measurement_device       Enraf_Nonius_CAD4
_diffrn_measurement_method       Enraf_Nonius_CAD4
_diffrn_radiation_type           Cu-K\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.040
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            6884
_diffrn_reflns_theta_max         62.30
_diffrn_reflns_theta_min         2.61
_diffrn_standards_interval_time  83
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.548
_exptl_absorpt_correction_T_max  1.0121
_exptl_absorpt_correction_T_min  0.5563
_exptl_absorpt_correction_type   refined_empirical_(Walker_&_Stuart,_1983)
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.30
_exptl_crystal_description       plate
_exptl_crystal_F_000             892
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.35
_refine_diff_density_min         -0.61
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.040
_refine_ls_goodness_of_fit_obs   1.007
_refine_ls_hydrogen_treatment    H_atoms_riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     591
_refine_ls_number_reflns         6884
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.081
_refine_ls_R_factor_obs          0.051
_refine_ls_shift/esd_max         0.036
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0851P)^2^+1.1203P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.159
_refine_ls_wR_factor_obs         0.131
_reflns_number_observed          5112
_reflns_number_total             6884
_reflns_observed_criterion       >2.0\s(I)
_cod_data_source_file            ic970135e.cif
_cod_data_source_block           CUDNPP
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'YES' changed to 'yes' according to the
built-in table from CIF Core dictionary named 'cif_core.dic' version
2.4.1 from 2010-06-29 (4 times).

'_geom_bond_publ_flag' value 'NO'
changed to 'no' according to the built-in table from CIF Core
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (66
times).

'_geom_angle_publ_flag' value 'YES' changed to 'yes'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (6
times).

'_geom_angle_publ_flag' value 'NO' changed to 'no' according
to the built-in table from CIF Core dictionary named 'cif_core.dic'
version 2.4.1 from 2010-06-29 (159 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0851P)^2^+1.1203P] 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^)+(0.0851P)^2^+1.1203P] 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        2179.4(4)
_cod_original_formula_sum        'C44 H56 Cu1 F6 N4 P1'
_cod_database_code               4323564