Diorganodiselenides and zinc(ii) organoselenolates containing (imino)aryl groups of type 2-(RN[double bond, length as m-dash]CH)C(6)H(4).
Pöllnitz, Alpar; Silvestru, Cristian; Carpentier, Jean-François; Silvestru, Anca; Dalton transactions (Cambridge, England : 2003) 41 (2012) 5060–5070; doi:10.1039/c2dt30098b

data_7018754
_publ_section_title
;
 Diorganodiselenides and zinc(ii) organoselenolates containing (imino)aryl
 groups of type 2-(RN[double bond, length as m-dash]CH)C(6)H(4).
;
_journal_issue                   16
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5060
_journal_page_last               5070
_journal_paper_doi               10.1039/c2dt30098b
_journal_volume                  41
_journal_year                    2012
_chemical_formula_moiety         'C38 H46 N2'
_chemical_formula_sum            'C38 H46 N2'
_chemical_formula_weight         530.77
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.607(2)
_cell_angle_beta                 93.675(2)
_cell_angle_gamma                106.769(2)
_cell_formula_units_Z            2
_cell_length_a                   10.6487(10)
_cell_length_b                   11.7585(11)
_cell_length_c                   13.4318(12)
_cell_measurement_reflns_used    6105
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      27.21
_cell_measurement_theta_min      2.28
_cell_volume                     1606.3(3)
_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  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      297(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0557
_diffrn_reflns_av_sigmaI/netI    0.0601
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            15517
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.81
_exptl_absorpt_coefficient_mu    0.063
_exptl_absorpt_correction_T_max  0.9875
_exptl_absorpt_correction_T_min  0.9753
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker, 2000.'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.097
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             576
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.203
_refine_diff_density_min         -0.207
_refine_diff_density_rms         0.036
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.196
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     377
_refine_ls_number_reflns         5617
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.196
_refine_ls_R_factor_all          0.1026
_refine_ls_R_factor_gt           0.0799
_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^)+(0.0380P)^2^+0.6600P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1532
_refine_ls_wR_factor_ref         0.1622
_reflns_number_gt                4481
_reflns_number_total             5617
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt30098b.txt
_cod_data_source_block           494r
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P-1 '
_cod_database_code               7018754