Structural and Photophysical Studies of Cu(NN)2+Systems in the Solid State. Emission at Last from Complexes with Simple 1,10-Phenanthroline Ligands
Corey T. Cunningham; Jeffrey J. Moore; Kurstan L. H. Cunningham; Phillip E. Fanwick; David R. McMillin; Inorganic Chemistry 39 (2000) 3638–3644; doi:10.1021/ic000082s

data_4321200
_publ_contact_author_address
;    Department of Chemistry
     Purdue University
     W. Lafayette
     IN 47907
     USA
;
_publ_contact_author_email       mcmillin@purdue.edu
_publ_contact_author_fax         1(765)4940239
_publ_contact_author_name        'David R. McMillin'
_publ_contact_author_phone       1(765)4945451
_publ_section_title
;
 Structural and Photophysical Studies of Cu(NN)2+Systems in the Solid
 State. Emission at Last from Complexes with Simple 1,10-Phenanthroline
 Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3638
_journal_page_last               3644
_journal_paper_doi               10.1021/ic000082s
_journal_volume                  39
_journal_year                    2000
_chemical_formula_sum            'C56 H52 B Cu N4'
_chemical_formula_weight         855.42
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_type_scat_source
'International Tables for Crystallography (Vol C) '
_cell_angle_alpha                90.00
_cell_angle_beta                 97.7021(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.4883(4)
_cell_length_b                   9.86860(10)
_cell_length_c                   26.3747(6)
_cell_measurement_reflns_used    57010
_cell_measurement_temperature    296
_cell_measurement_theta_max      32
_cell_measurement_theta_min      2
_cell_volume                     4510.81(15)
_computing_cell_refinement       DENZO/SCALEPACK_(Otwinowski,_1996)
_computing_data_collection       Collect_(Nonius,_1998)
_computing_data_reduction        DENZO/SCALEPACK_(Otwinowski,_1996)
_computing_molecular_graphics
;
    ORTEP (Johnson, 1976)
    Xtal_GX (Hall, 1995)
    PLUTON (Spek, 1991)
;
_computing_publication_material  CIF_VAX_MolEN_(Fair,_1990)
_computing_structure_refinement  SHELX97_(Sheldrick,_1997)
_computing_structure_solution    PATTY_(DIRDIF92,_Beurskins,_1992)
_diffrn_ambient_temperature      296
_diffrn_radiation_type           MO-K\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.088
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            57010
_diffrn_reflns_theta_max         32.99
_diffrn_reflns_theta_min         2.37
_exptl_absorpt_coefficient_mu    0.525
_exptl_absorpt_correction_T_max  0.9489
_exptl_absorpt_correction_T_min  0.7704
_exptl_absorpt_correction_type   refined_empirical_(Otwinowski_
_exptl_crystal_colour            ORANGE
_exptl_crystal_density_diffrn    1.26
_exptl_crystal_description       plate
_exptl_crystal_F_000             1800
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.51
_refine_diff_density_min         -0.72
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    H_atoms_riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     567
_refine_ls_number_reflns         12948
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.065
_refine_ls_shift/su_max          0.034
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0996P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.157
_reflns_number_gt                6317
_reflns_number_total             12948
_reflns_threshold_expression     >2.0\s(I)
_cod_data_source_file            ic000082s_2.cif
_cod_data_source_block           '[Cu(tmp)2]BPh4'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc ' changed to 'calc'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        4510.8(3)
_cod_original_formula_sum        'C56 H52 B1 Cu1 N4'
_cod_database_code               4321200