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_4311628
_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            'C42 H44 Cl2 Cu2 F12 N10 O P2'
_chemical_formula_weight         1192.79
_chemical_name_systematic
; 
 ? 
;
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_symmetry_space_group_name_Hall  '-P 2yc'
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_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                 90.148(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.0630(14)
_cell_length_b                   9.3867(15)
_cell_length_c                   29.189(4)
_cell_measurement_temperature    100(2)
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_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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      100(2)
_diffrn_measured_fraction_theta_full 0.943
_diffrn_measured_fraction_theta_max 0.943
_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'
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_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -11
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_diffrn_reflns_limit_k_min       -12
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_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            15819
_diffrn_reflns_theta_full        28.27
_diffrn_reflns_theta_max         28.27
_diffrn_reflns_theta_min         2.09
_exptl_absorpt_coefficient_mu    1.119
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.595
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1208
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_exptl_crystal_size_mid          0.08
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_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1763
_refine_ls_wR_factor_ref         0.1819
_reflns_number_gt                5247
_reflns_number_total             5821
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0497477si20040226_034239.cif
_cod_data_source_block           kdk55
_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.

'_exptl_absorpt_correction_type' value 'Empirical' changed to
'empirical' 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_original_cell_volume        2483.1(7)
_cod_database_code               4311628