Synthesis, structures and characterization of a series of Cu(i)-diimine complexes with labile N,N′-bis((diphenylphosphino)methyl)naphthalene-1,5-diamine: diverse structures directed by π‒π stacking interactions
Ni, Qing-Ling; Jiang, Xuan-Feng; Gui, Liu-Cheng; Wang, Xiu-Jian; Yang, Kun-Guo; Bi, Xian-Shu; New Journal of Chemistry 35 (2011) 2471–; doi:10.1039/c1nj20355j

data_7052769
_publ_section_title
;
 Synthesis, structures and characterization of a series of Cu(i)-diimine
 complexes with labile
 N,N&#x2032;-bis((diphenylphosphino)methyl)naphthalene-1,5-diamine:
 diverse structures directed by \p--\p stacking interactions
;
_journal_issue                   11
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              2471
_journal_paper_doi               10.1039/c1nj20355j
_journal_volume                  35
_journal_year                    2011
_chemical_formula_sum            'C60 H49 Cl2 Cu2 N6 O8.5 P2'
_chemical_formula_weight         1249.96
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 100.868(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.844(1)
_cell_length_b                   15.520(1)
_cell_length_c                   17.594(2)
_cell_measurement_reflns_used    15175
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      54.97
_cell_measurement_theta_min      6.08
_cell_volume                     2907.9(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  RAXIS-RAPID
_diffrn_measurement_method       '\w scans'
_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  0.0453
_diffrn_reflns_av_sigmaI/netI    0.0377
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            22466
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.04
_exptl_absorpt_coefficient_mu    0.939
_exptl_absorpt_correction_T_max  0.9287
_exptl_absorpt_correction_T_min  0.8272
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.426
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1280
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.818
_refine_diff_density_min         -0.738
_refine_diff_density_rms         0.125
_refine_ls_extinction_coef       0.013(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.178
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     363
_refine_ls_number_reflns         5112
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.178
_refine_ls_R_factor_all          0.0974
_refine_ls_R_factor_gt           0.0693
_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^)+(0.1513P)^2^+1.1688P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2046
_refine_ls_wR_factor_ref         0.2513
_reflns_number_gt                3535
_reflns_number_total             5112
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1nj20355j.txt
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'MONOCLINIC' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        2908.00(15)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C60 H49 Cl2 Cu2 N6 O8.50 P2'
_cod_database_code               7052769