Structures, electronic properties and solid state luminescence of Cu(i) iodide complexes with 2,9-dimethyl-1,10-phenanthroline and aliphatic aminomethylphosphines or triphenylphosphine
Starosta, Radosław; Puchalska, Małgorzata; Cybińska, Joanna; Barys, Maciej; Mudring, Anja V.; Dalton Transactions 40 (2011) 2459–; doi:10.1039/c0dt01284j

data_7014928
_publ_section_title
;
 Structures, electronic properties and solid state luminescence of
 Cu(i) iodide complexes with 2,9-dimethyl-1,10-phenanthroline and
 aliphatic aminomethylphosphines or triphenylphosphine
;
_journal_issue                   11
_journal_name_full               'Dalton Transactions'
_journal_page_first              2459
_journal_paper_doi               10.1039/c0dt01284j
_journal_volume                  40
_journal_year                    2011
_chemical_formula_moiety         'C32 H27 Cu I N2 P, 2(C H Cl3)'
_chemical_formula_sum            'C34 H29 Cl6 Cu I N2 P'
_chemical_formula_weight         899.71
_chemical_name_common
'Iodo-(2,9-dimethyl-1,10-phenanthroline-N,N')-(triphenylphosphine-P)-copper(I), trichloromethane solvate'
_chemical_name_systematic
'Iodo-(2,9-dimethyl-1,10-phenanthroline-N,N')-(triphenylphosphine-P)-copper(I), trichloromethane solvate'
_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_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                 97.73(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.873(4)
_cell_length_b                   9.582(2)
_cell_length_c                   21.537(4)
_cell_measurement_reflns_used    6384
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.00
_cell_measurement_theta_min      2.86
_cell_volume                     3654.9(13)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, date)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, date)'
_computing_data_reduction        'CrysAlis RED '
_computing_molecular_graphics    'SHELXTL (Bruker, 1999)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  KM4-CCD
_diffrn_measurement_method       /w
_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  0.0788
_diffrn_reflns_av_sigmaI/netI    0.0797
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            54742
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         2.86
_exptl_absorpt_coefficient_mu    1.952
_exptl_absorpt_correction_T_max  0.823
_exptl_absorpt_correction_T_min  0.754
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   'Oxford Diffraction, CrysAlis RED 1.171.30'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.635
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1784
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.745
_refine_diff_density_min         -1.300
_refine_diff_density_rms         0.118
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.983
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     426
_refine_ls_number_reflns         10444
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      0.983
_refine_ls_R_factor_all          0.0863
_refine_ls_R_factor_gt           0.0453
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0461P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0920
_refine_ls_wR_factor_ref         0.0989
_reflns_number_gt                6759
_reflns_number_total             10667
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0DT01284J.TXT
_cod_data_source_block           4N
_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               7014928