Synthesis, Characterization, and Bromine Substitution by 4,4'-Di(5-nonyl)-2,2'-bipyridine in CuII(4,4'-di(5-nonyl)-2,2'-bipyridine)Br2
Tomislav Pintauer; Jian Qiu; Guido Kickelbick; Krzysztof Matyjaszewski; Inorganic Chemistry 40 (2001) 2818–2824; doi:10.1021/ic0100267

data_4319793
_publ_contact_author
;
      Krzysztof Matyjaszewski
      Center for Macromolecular Engineering
      Department of Chemistry
      Carnegie Mellon University
      4400 Fifth Avenue
      Pittsburgh, PA 15213
      USA
;
_publ_contact_author_email       km3b@andrew.cmu.edu
_publ_contact_author_fax         '+1 412 268 6897'
_publ_contact_author_phone       '+1 412 268 3209'
_publ_section_title
;
 Synthesis, Characterization, and Bromine Substitution by
 4,4'-Di(5-nonyl)-2,2'-bipyridine in
 CuII(4,4'-di(5-nonyl)-2,2'-bipyridine)Br2
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2818
_journal_page_last               2824
_journal_paper_doi               10.1021/ic0100267
_journal_volume                  40
_journal_year                    2001
_chemical_formula_sum            'C28 H43 Br2 Cu N2'
_chemical_formula_weight         631.00
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
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_cell_length_a                   12.5283(11)
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_cell_length_c                   17.7900(16)
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_cell_volume                     3138.1(5)
_computing_cell_refinement       'Siemens SAINT Software'
_computing_data_collection       'Siemens SMART Software'
_computing_data_reduction        'Siemens SAINT Software'
_computing_molecular_graphics    'Siemens SHELXTL Software'
_computing_publication_material  'Siemens SHELXTL Software'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
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_diffrn_measurement_device       'Siemens SMART CCD Detector'
_diffrn_measurement_method       omega-scans
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_diffrn_reflns_theta_full        20.82
_diffrn_reflns_theta_max         20.82
_diffrn_reflns_theta_min         1.16
_diffrn_standards_interval_time  20
_exptl_absorpt_coefficient_mu    3.259
_exptl_absorpt_correction_T_max  0.8285
_exptl_absorpt_correction_T_min  0.5618
_exptl_crystal_colour            dark_purple
_exptl_crystal_density_diffrn    1.336
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1296
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_refine_ls_extinction_coef       0.0001(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
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_refine_ls_R_factor_all          0.1049
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_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0793P)^2^+5.6033P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1373
_refine_ls_wR_factor_ref         0.1663
_reflns_number_gt                4116
_reflns_number_total             6562
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0100267.cif
_cod_data_source_block           gkkm11
_cod_depositor_comments
;
The following automatic conversions were performed:
data name '_publ_contact_autor' replaced with '_publ_contact_author'
as specified in the replacement file
'/home/antanas/src/cod-tools/trunk/data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 4998 2017-03-02 13:24:31Z antanas 
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_cod_database_code               4319793