Two novel bis(2,9-dimethyl-1,10-phenanthroline)copper(I) complexes: [Cu(dmp)~2~]~2~(PF~6~)~2~·0.5(bpmh)·CH~3~CN and [Cu(dmp)~2~][N(CN)~2~]
Graham King; Milan Gembicky; Philip Coppens; Acta Crystallographica Section C 61 (2005) m329–m332; doi:10.1107/S0108270105010760

data_2015005
_publ_section_title
;
 Two novel bis(2,9-dimethyl-1,10-phenanthroline)copper(I) complexes:
 [Cu(dmp)~2~]~2~(PF~6~)~2~&#x00B7;0.5(bpmh)&#x00B7;CH~3~CN and
 [Cu(dmp)~2~][N(CN)~2~]
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m329
_journal_page_last               m332
_journal_paper_doi               10.1107/S0108270105010760
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac
'[Cu (C14 H12 N2)2]2 (P F6)2 (C12 H10 N4)0.5 , C2 H3 N'
_chemical_formula_moiety
'2C28 H24 Cu N4 + , 0.5C12 H10 N4 , 2F6 P - , C2 H3 N'
_chemical_formula_sum            'C64 H56 Cu2 F12 N11 P2'
_chemical_formula_weight         1396.24
_chemical_name_common            '[Cu(dmp)2]2[PF6]2ACN0.5bpmh'
_chemical_name_systematic
;Bis[bis(2,9-dimethyl-1,10-phenanthroline-\k^2^N,N')copper(I)]
bis(hexafluorophosphate)
 hemi[bis(4-pyridylmethylidyne)hydrazine] acetonitrile
solvate
;
_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_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                111.7760(10)
_cell_angle_beta                 91.6790(10)
_cell_angle_gamma                104.2120(10)
_cell_formula_units_Z            2
_cell_length_a                   13.6775(5)
_cell_length_b                   14.0221(5)
_cell_length_c                   17.2879(6)
_cell_measurement_reflns_used    22175
_cell_measurement_temperature    90.0(10)
_cell_measurement_theta_max      56.14
_cell_measurement_theta_min      4.86
_cell_volume                     2957.96(18)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        'SAINT (Bruker, 1999)'
_computing_molecular_graphics    'SHELXTL (Bruker, 1997)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      90.0(10)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0234
_diffrn_reflns_av_sigmaI/netI    0.0218
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            45314
_diffrn_reflns_theta_full        28.07
_diffrn_reflns_theta_max         28.07
_diffrn_reflns_theta_min         1.63
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.864
_exptl_absorpt_correction_T_max  0.9185
_exptl_absorpt_correction_T_min  0.7815
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.568
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cubic
_exptl_crystal_F_000             1426
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.029
_refine_diff_density_min         -0.687
_refine_ls_extinction_coef       0.0133(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     849
_refine_ls_number_reflns         14342
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0357
_refine_ls_R_factor_gt           0.0301
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0399P)^2^+2.1375P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0779
_refine_ls_wR_factor_ref         0.0821
_reflns_number_gt                12664
_reflns_number_total             14342
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gg1253.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_Hall     -P1
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               2015005
_cod_database_fobs_code          2015005