Copper(I) iodide complexes containing new aliphatic aminophosphine ligands and diimines—luminescent properties and antibacterial activity
Starosta, Radosław; Florek, Magdalena; Król, Jarosław; Puchalska, Małgorzata; Kochel, Andrzej; New Journal of Chemistry 34 (2010) 1441–; doi:10.1039/b9nj00636b

data_7053408
_publ_section_title
;
 Copper(I) iodide complexes containing new aliphatic aminophosphine
 ligands and diimines---luminescent properties and antibacterial activity
;
_journal_issue                   7
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1441
_journal_paper_doi               10.1039/b9nj00636b
_journal_volume                  34
_journal_year                    2010
_chemical_formula_moiety         'C27 H38 Cu I N5 P, 0.5(C24 H16 Cu2 I2 N4)'
_chemical_formula_sum            'C39 H46 Cu2 I2 N7 O3 P'
_chemical_formula_weight         1072.68
_chemical_name_common
'bis(Iodo-(1,10-phenanthroline-N,N')-(tris(morpholinomethyl)phosphine-P)-copper(I)) bis((mu2-Iodo)-(1,10-phenanthroline-N,N')-copper(I))'
_chemical_name_systematic
'bis(Iodo-(1,10-phenanthroline-N,N')-(tris(morpholinomethyl)phosphine-P)-copper(I)) bis((mu2-Iodo)-(1,10-phenanthroline-N,N')-copper(I))'
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                83.32(3)
_cell_angle_beta                 81.16(5)
_cell_angle_gamma                63.86(4)
_cell_formula_units_Z            2
_cell_length_a                   9.675(3)
_cell_length_b                   10.196(5)
_cell_length_c                   23.342(4)
_cell_measurement_reflns_used    4611
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.06
_cell_measurement_theta_min      2.77
_cell_volume                     2039.5(14)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, date)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, date)'
_computing_data_reduction        'CrysAlis RED '
_computing_molecular_graphics    'SHELXTL (Bruker, 1999)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.924
_diffrn_measured_fraction_theta_max 0.923
_diffrn_measurement_device_type  KM4-CCD
_diffrn_measurement_method       /w
_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  0.0308
_diffrn_reflns_av_sigmaI/netI    0.0656
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            11161
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.06
_diffrn_reflns_theta_min         2.77
_exptl_absorpt_coefficient_mu    2.642
_exptl_absorpt_correction_T_max  0.760
_exptl_absorpt_correction_T_min  0.683
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   'Oxford Diffraction, CrysAlis 1.171.30'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.747
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1064
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.683
_refine_diff_density_min         -0.492
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.952
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     487
_refine_ls_number_reflns         6684
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.952
_refine_ls_R_factor_all          0.0619
_refine_ls_R_factor_gt           0.0351
_refine_ls_shift/su_max          0.148
_refine_ls_shift/su_mean         0.024
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0409P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0713
_refine_ls_wR_factor_ref         0.0799
_reflns_number_gt                4633
_reflns_number_total             6684
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b9nj00636b.txt
_cod_data_source_block           s31
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        2039.5(12)
_cod_database_code               7053408