(2,2'-Biquinoline-κ^2^<i>N</i>,<i>N</i>')bis(triphenylphosphine-κ<i>P</i>)copper(I) nitrate 2,2'-biquinoline hemisolvate hemihydrate
Maribel Navarro; Oscar Corona; Teresa González; Acta Crystallographica Section E 63 (2007) m1153–m1155; doi:10.1107/S1600536807011932

data_2212883
_publ_section_title
;(2,2'-Biquinoline-\k^2^<i>N</i>,<i>N</i>')bis(triphenylphosphine-\k<i>P</i>)copper(I)
 nitrate 2,2'-biquinoline hemisolvate hemihydrate
;
_journal_coeditor_code           HB2302
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1153
_journal_page_last               m1155
_journal_paper_doi               10.1107/S1600536807011932
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac
'[Cu (C18 H12 N2) (C18 H15 P)2] N O3, 0.5C18 H12 N2, 0.5H2 O'
_chemical_formula_moiety
'C54 H42 Cu N2 P2 +, N O3 -, 0.5C18 H12 N2, 0.5H2 O'
_chemical_formula_sum            'C63 H49 Cu N4 O3.5 P2'
_chemical_formula_weight         1043.55
_chemical_name_systematic
;
(2,2'-Biquinoline-\k^2^N,N')bis(triphenylphosphine-\kP)copper(I) nitrate
2,2'-biquinoline hemisolvate 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                69.55(2)
_cell_angle_beta                 86.29(3)
_cell_angle_gamma                64.987(18)
_cell_formula_units_Z            2
_cell_length_a                   13.146(2)
_cell_length_b                   15.0739(8)
_cell_length_c                   15.580(3)
_cell_measurement_reflns_used    12907
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.178
_cell_measurement_theta_min      1.401
_cell_volume                     2608.9(9)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku, 2005)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'SHELXLTL and DIAMOND (Brandenburg, 2001)'
_computing_publication_material  'SHELXLTL and PLATON (Spek, 2003)'
_computing_structure_refinement  SHELXLTL
_computing_structure_solution    'SHELXLTL (Bruker, 1998)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.768
_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         'Normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0722
_diffrn_reflns_av_sigmaI/netI    0.1040
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            29560
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.18
_diffrn_reflns_theta_min         1.40
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.533
_exptl_absorpt_correction_T_max  0.845
_exptl_absorpt_correction_T_min  0.745
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Jacobson, 1998)'
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.327
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1084
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.364
_refine_diff_density_min         -0.332
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.147
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     704
_refine_ls_number_reflns         9848
_refine_ls_number_restraints     134
_refine_ls_restrained_S_all      1.146
_refine_ls_R_factor_all          0.1597
_refine_ls_R_factor_gt           0.0854
_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^)+(0.0424P)^2^+1.6701P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1440
_refine_ls_wR_factor_ref         0.1736
_reflns_number_gt                5595
_reflns_number_total             9848
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb2302.cif
_cod_data_source_block           I
_cod_depositor_comments
;
 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2017-08-07
;
_cod_original_cell_volume        2608.9(6)
_cod_original_formula_sum        'C63 H49 Cu1 N4 O3.5 P2'
_cod_database_code               2212883
_cod_database_fobs_code          2212883