Dicopper(I) Complexes with Reduced States of 3,6-Bis(2'-pyrimidyl)-1,2,4,5-tetrazine: Crystal Structures and Spectroscopic Properties of the Free Ligand, a Radical Species, and a Complex of the 1,4-Dihydro Form
Markus Glöckle; Klaus Hübler; Hans-Jürgen Kümmerer; Gert Denninger; Wolfgang Kaim; Inorganic Chemistry 40 (2001) 2263–2269; doi:10.1021/ic001228q

data_4319627
_publ_contact_author
;
   Prof. Dr. W. Kaim
   Institut f\"ur Anorganische Chemie
   Universit\"at Stuttgart
   Pfaffenwaldring 55
   D-70550 Stuttgart
   Germany
;
_publ_contact_author_email       kaim@iac.uni-stuttgart.de
_publ_contact_author_fax         '049 711 685-4165'
_publ_contact_author_phone       '049 711 685-4171'
_publ_section_title
;
 Dicopper(I) Complexes with Reduced States of
 3,6-Bis(2'-pyrimidyl)-1,2,4,5-tetrazine: Crystal Structures and
 Spectroscopic Properties of the Free Ligand, a Radical Species, and a
 Complex of the 1,4-Dihydro Form
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2263
_journal_page_last               2269
_journal_paper_doi               10.1021/ic001228q
_journal_volume                  40
_journal_year                    2001
_chemical_formula_sum            'C84 H70 B Cl4 Cu2 F4 N8 P4'
_chemical_formula_weight         1671.05
_chemical_name_common            '{(mu-bmtz)[Cu(Ph3)2]2}(BF4) . 2 CH2Cl2'
_chemical_name_systematic
;
(mu-(3,6-bis(2'-pyrimidyl)-1,2,4,5-tetrazine))bis[bis(triphenylphosphane)
copper(I)] tetrafluoroborate-di-dichloromethane solvate
;
_space_group_IT_number           15
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_symmetry_space_group_name_Hall  '-C 2yc'
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_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 133.506(14)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   26.215(7)
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_cell_measurement_temperature    173(2)
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_cell_measurement_theta_min      4.790
_cell_volume                     7619(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
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_diffrn_reflns_limit_h_min       -28
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_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            8443
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.14
_diffrn_standards_interval_count 98
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.845
_exptl_crystal_colour            'deep red'
_exptl_crystal_density_diffrn    1.457
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rods
_exptl_crystal_F_000             3428
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.631
_refine_diff_density_min         -1.390
_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
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_refine_ls_matrix_type           full
_refine_ls_number_parameters     578
_refine_ls_number_reflns         7491
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_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.1495
_refine_ls_R_factor_gt           0.0763
_refine_ls_shift/su_max          0.141
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0948P)^2^+40.8497P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1741
_refine_ls_wR_factor_ref         0.2168
_reflns_number_gt                4224
_reflns_number_total             7491
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic001228q_2.cif
_cod_data_source_block           {(mu-bmtz)[Cu(Ph3)2]2}(BF4).2CH2Cl2
_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_original_cell_volume        7619(3)
_cod_database_code               4319627