Di-μ-iodido-bis{[(<i>R</i>)-(+)-2,2'-bis(diphenylphosphanyl)-1,1'-binaphthyl-κ^2^<i>P</i>,<i>P</i>']copper(I)} 0.67-hydrate
Volz, Daniel; Nieger, Martin; Bräse, Stefan; Acta Crystallographica Section E 68 (2012) m466–m467; doi:10.1107/S1600536812011051

data_2234124
_publ_section_title
;
 Di-\m-iodido-bis{[(<i>R</i>)-(+)-2,2'-bis(diphenylphosphanyl)-1,1'-binaphthyl-\k^2^<i>P</i>,<i>P</i>']copper(I)}
 0.67-hydrate
;
_journal_coeditor_code           BT5845
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m466
_journal_page_last               m467
_journal_paper_doi               10.1107/S1600536812011051
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Cu2 I2 (C44 H32 P2)2], 0.67H2 O'
_chemical_formula_moiety         'C88 H64 Cu2 I2 P4, 0.67(H2 O)'
_chemical_formula_sum            'C88 H65.33 Cu2 I2 O0.67 P4'
_chemical_formula_weight         1638.16
_chemical_name_systematic
;
Di-\m-iodido-bis{[(<i>R</i>)-(+)-2,2'-bis(diphenylphosphanyl)-
1,1'-binaphthyl-\k^2^<i>P</i>,<i>P</i>']copper(I)} 0.67-hydrate
;
_space_group_IT_number           173
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P 6c'
_symmetry_space_group_name_H-M   'P 63'
_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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   25.573(3)
_cell_length_b                   25.573(3)
_cell_length_c                   18.593(2)
_cell_measurement_reflns_used    482
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      2.5
_cell_volume                     10530(2)
_computing_cell_refinement       'EVALCCD (Duisenberg <i>et al.</i>, 2003)'
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction        'EVALCCD (Duisenberg <i>et al.</i>, 2003)'
_computing_molecular_graphics    'SHELXL-Plus (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker--Nonius KappaCCD'
_diffrn_measurement_method       'rotation in \f and \w, 1 \%'
_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  0.0413
_diffrn_reflns_av_sigmaI/netI    0.0174
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            187180
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.97
_exptl_absorpt_coefficient_mu    1.626
_exptl_absorpt_correction_T_max  0.8014
_exptl_absorpt_correction_T_min  0.6957
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.550
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blocks
_exptl_crystal_F_000             4936
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_platon_squeeze_details
;
 4 disordered water molecules per unit cell, 2 disordered
 water (s.o.f.= 0.33333) around 3-fold axis in 0,0,z and
 0,0,z+0.5
;
_refine_diff_density_max         1.624
_refine_diff_density_min         -0.567
_refine_ls_abs_structure_details 'Flack (1983), 7802 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.014(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     873
_refine_ls_number_reflns         16098
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.0351
_refine_ls_R_factor_gt           0.0299
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0381P)^2^+15.8300P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0765
_refine_ls_wR_factor_ref         0.0811
_reflns_number_gt                15085
_reflns_number_total             16098
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt5845.cif
_cod_data_source_block           I
_cod_depositor_comments
;
 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2017-08-07
;
_cod_database_code               2234124
_cod_database_fobs_code          2234124