Mono-, Bi-, and Trinuclear CuII-Cl Containing Products Based on the Tris(2-pyridylmethyl)amine Chelate Derived from Copper(I) Complex Dechlorination Reactions of Chloroform
Baldo Lucchese; Kristi J. Humphreys; Dong-Heon Lee; Christopher D. Incarvito; Roger D. Sommer; Arnold L. Rheingold; Kenneth D. Karlin; Inorganic Chemistry 43 (2004) 5987–5998; doi:10.1021/ic0497477

data_4311625
_publ_section_title
;
 Mono-, Bi-, and Trinuclear CuII-Cl Containing Products Based on the
 Tris(2-pyridylmethyl)amine Chelate Derived from Copper(I) Complex
 Dechlorination Reactions of Chloroform
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5987
_journal_page_last               5998
_journal_paper_doi               10.1021/ic0497477
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'C19 H20 Cl Cu F6 N4 O P'
_chemical_formula_weight         564.35
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           56
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ab 2ac'
_symmetry_space_group_name_H-M   'P c c n'
_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                90.00
_cell_formula_units_Z            8
_cell_length_a                   16.2442(11)
_cell_length_b                   17.4381(12)
_cell_length_c                   15.4129(11)
_cell_measurement_reflns_used    5051
_cell_measurement_temperature    173(2)
_cell_volume                     4366.0(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.817
_diffrn_measured_fraction_theta_max 0.817
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0374
_diffrn_reflns_av_sigmaI/netI    0.0291
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            12413
_diffrn_reflns_theta_full        28.27
_diffrn_reflns_theta_max         28.27
_diffrn_reflns_theta_min         2.34
_exptl_absorpt_coefficient_mu    1.268
_exptl_absorpt_correction_T_max  0.7856
_exptl_absorpt_correction_T_min  0.6310
_exptl_absorpt_correction_type   'Empirical from SADABS'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.717
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2280
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.928
_refine_diff_density_min         -0.640
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     301
_refine_ls_number_reflns         4426
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0786
_refine_ls_R_factor_gt           0.0542
_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^)+(0.0820P)^2^+6.6878P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1397
_refine_ls_wR_factor_ref         0.1584
_reflns_number_gt                3194
_reflns_number_total             4426
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0497477si20040226_034116.cif
_cod_data_source_block           kdk29
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4311625