(2,2'-Bipyridine)bis(triphenylphosphine)copper(I) nitrate chloroform solvate hemihydrate
Navarro, Maribel; Corona, Oscar A.; González, Teresa; Capparelli, Mario V.; Acta Crystallographica Section E 64 (2008) m533–m534; doi:10.1107/S1600536808006260

data_2217855
_publ_section_title
;
 (2,2'-Bipyridine)bis(triphenylphosphine)copper(I) nitrate chloroform
 solvate hemihydrate
;
_journal_coeditor_code           BG2166
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m533
_journal_page_last               m534
_journal_paper_doi               10.1107/S1600536808006260
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac
'[Cu (C10 H8 N2) (C18 H15 P)2] N O3, C H Cl3, 0.5H2 O'
_chemical_formula_moiety
'C46 H38 Cu N2 P2 +, N O3 -, C H Cl3, 0.5(H2 O)'
_chemical_formula_sum            'C47 H40 Cl3 Cu N3 O3.5 P2'
_chemical_formula_weight         934.65
_chemical_name_systematic
;
(2,2'-Bipyridine)bis(triphenylphosphine)copper(I) nitrate
chloroform solvate hemihydrate
;
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                99.100(5)
_cell_angle_beta                 99.279(4)
_cell_angle_gamma                101.229(5)
_cell_formula_units_Z            2
_cell_length_a                   10.754(2)
_cell_length_b                   12.672(3)
_cell_length_c                   17.464(4)
_cell_measurement_reflns_used    15269
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.02
_cell_measurement_theta_min      1.67
_cell_volume                     2259.2(9)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC, 2005)'
_computing_data_collection       'CrystalClear (Rigaku/MSC, 2005)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC, 2005)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 14.63
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.785
_diffrn_measurement_device       'Mercury (2x2 bin mode)'
_diffrn_measurement_device_type  'Rigaku AFC7S Mercury'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0314
_diffrn_reflns_av_sigmaI/netI    0.0410
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            25842
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.02
_diffrn_reflns_theta_min         1.20
_diffrn_standards_decay_%        <1.0
_exptl_absorpt_coefficient_mu    0.776
_exptl_absorpt_correction_T_max  0.733
_exptl_absorpt_correction_T_min  0.584
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku/MSC, 2005)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.374
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             962
_exptl_crystal_size_max          0.56
_exptl_crystal_size_mid          0.51
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.494
_refine_diff_density_min         -0.525
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     549
_refine_ls_number_reflns         8576
_refine_ls_number_restraints     20
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0689
_refine_ls_R_factor_gt           0.0507
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0572P)^2^+1.3813P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1210
_refine_ls_wR_factor_ref         0.1360
_reflns_number_gt                6719
_reflns_number_total             8576
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bg2166.cif
_cod_data_source_block           I
_cod_original_cell_volume        2259.4(9)
_cod_database_code               2217855
_cod_database_fobs_code          2217855