μ-2,2'-Bipyrimidine-κ^4^<i>N</i>^1^,<i>N</i>^1'^:<i>N</i>^3^,<i>N</i>^3'^-bis[iodido(triphenylphosphane-κ<i>P</i>)copper(I)] dimethylformamide disolvate
Fettouhi, Mohammed; Acta Crystallographica Section E 68 (2012) m1003–; doi:10.1107/S1600536812028139

data_2235672
_publ_section_title
;
 \m-2,2'-Bipyrimidine-\k^4^<i>N</i>^1^,<i>N</i>^1'^:<i>N</i>^3^,<i>N</i>^3'^-bis[iodido(triphenylphosphane-\k<i>P</i>)copper(I)]
 dimethylformamide disolvate
;
_journal_coeditor_code           WM2646
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1003
_journal_paper_doi               10.1107/S1600536812028139
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac
'[Cu2 I2 (C8 H6 N4) (C18 H15 P)2], 2C3 H7 N O'
_chemical_formula_moiety         'C44 H36 Cu2 I2 N4 P2, 2(C3 H7 N O)'
_chemical_formula_sum            'C50 H50 Cu2 I2 N6 O2 P2'
_chemical_formula_weight         1209.78
_chemical_name_systematic
;
[(\m~2~-2,2'-Bipyrimidine)diiodidobis(triphenylphosphane)dicopper(I)
dimethylformamide] disolvate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 92.2320(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.2436(5)
_cell_length_b                   14.0911(8)
_cell_length_c                   20.1932(11)
_cell_measurement_reflns_used    35525
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.32
_cell_measurement_theta_min      1.76
_cell_volume                     2628.2(3)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'SMART (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0314
_diffrn_reflns_av_sigmaI/netI    0.0222
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            35525
_diffrn_reflns_theta_full        28.32
_diffrn_reflns_theta_max         28.32
_diffrn_reflns_theta_min         1.76
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.087
_exptl_absorpt_correction_T_max  0.7588
_exptl_absorpt_correction_T_min  0.3228
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Sheldrick, 1996)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.529
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             1204
_exptl_crystal_size_max          0.70
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.154
_refine_diff_density_min         -0.715
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     291
_refine_ls_number_reflns         6544
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0694
_refine_ls_R_factor_gt           0.0437
_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^)+(0.0470P)^2^+1.9084P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1011
_refine_ls_wR_factor_ref         0.1144
_reflns_number_gt                4457
_reflns_number_total             6544
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wm2646.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2235672
_cod_database_fobs_code          2235672