First binuclear complex of an N,N′,N″,N‴-tetraalkyl 2,5-diamino-1,4-benzoquinonediimine
Siri, Olivier; Braunstein, Pierre; Chemical Communications  (2000) 2223–; doi:10.1039/b005952h

data_7111078
_publ_section_title
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 First binuclear complex of an N,N&#x2032;,N&#x2033;,N&#x2034;-tetraalkyl
 2,5-diamino-1,4-benzoquinonediimine
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_journal_issue                   22
_journal_name_full               'Chemical Communications'
_journal_page_first              2223
_journal_paper_doi               10.1039/b005952h
_journal_year                    2000
_chemical_formula_moiety         'C42 H70 N4 Pt2'
_chemical_formula_sum            'C42 H70 N4 Pt2'
_chemical_formula_weight         1021.23
_chemical_name_common            'compound 7'
_chemical_name_systematic        ' ?'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 117.474(5)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.829(1)
_cell_length_b                   22.615(1)
_cell_length_c                   10.618(1)
_cell_measurement_reflns_used    12114
_cell_measurement_temperature    173
_cell_measurement_theta_max      28.3
_cell_measurement_theta_min      1.4
_cell_volume                     2094.0(3)
_computing_publication_material  CIFGEN_IN_OpenMoleN_(_1997)
_computing_structure_refinement  LSFM_OpenMoleN_(_1997)
_computing_structure_solution    Direct_methods_(SIR,_Burla_et_al.,_1989)
_diffrn_ambient_temperature      173
_diffrn_measurement_details
;
  12114 reflections were collected using program Collect
 ("Collect" Data collection software, Nonius B.V., 1998)
 The conditions were as follow : crystal to detector distance =  36. mm.
 Scan angle =  2.0 deg 1 scans of   30 sec per frame.
 Data collection was divided into  1 set(s)
 with the following starting angles and number of frames :

 Set 1 Theta =   -6.40 Omega =    0.00 Kappa =    0.00   91 frames
 Friedel pairs were averaged. Internal R = 0.07
;
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       '\p scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           Mo-K\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.070
_diffrn_reflns_av_sigmaI/netI    0.333
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            12114
_diffrn_reflns_theta_max         28.27
_diffrn_reflns_theta_min         2.5
_diffrn_source                   xray_tube
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    6.705
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.62
_exptl_crystal_density_method    none
_exptl_crystal_description       prism
_exptl_crystal_F_000             1012
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.15
_refine_diff_density_max         2.825
_refine_diff_density_min         -0.475
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   3.166
_refine_ls_goodness_of_fit_ref   1.289
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     217
_refine_ls_number_reflns         3184
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.085
_refine_ls_R_factor_gt           0.047
_refine_ls_shift/esd_mean        0.000
_refine_ls_shift/su_max          0.011
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 4Fo^2^/(\s^2^(Fo^2^) + 0.0064 Fo^4^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.164
_refine_ls_wR_factor_ref         0.068
_reflns_number_gt                3184
_reflns_number_total             4933
_reflns_threshold_expression     >3.0\s(I)
_cod_data_source_file            b005952hsup1.cif
_cod_data_source_block           st632
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '4Fo^2^/(\s^2^(Fo^2^) + 0.0064
Fo^4^)' was changed to 'calc'. New tag '_refine_ls_weighting_details'
was created. The value of the new tag was set to 'w =
4Fo^2^/(\s^2^(Fo^2^) + 0.0064 Fo^4^)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_original_cell_volume        2094.0(6)
_cod_database_code               7111078