A monoclinic polymorph of <i>N</i>,<i>N</i>'-bis(2,6-diisopropylphenyl)formamidine
Masuda, Jason D.; Acta Crystallographica Section E 64 (2008) o1447–; doi:10.1107/S160053680802076X

data_2218884
_publ_section_title
;
 A monoclinic polymorph of
 <i>N</i>,<i>N</i>'-bis(2,6-diisopropylphenyl)formamidine
;
_journal_coeditor_code           BI2287
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1447
_journal_paper_doi               10.1107/S160053680802076X
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C25 H36 N2'
_chemical_formula_moiety         'C25 H36 N2'
_chemical_formula_sum            'C25 H36 N2'
_chemical_formula_weight         364.56
_chemical_name_systematic
;
<i>N</i>,<i>N</i>'-bis(2,6-diisopropylphenyl)formamidine
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 126.735(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   24.169(4)
_cell_length_b                   12.7881(18)
_cell_length_c                   19.479(3)
_cell_measurement_reflns_used    2205
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      21.75
_cell_measurement_theta_min      2.64
_cell_volume                     4824.9(13)
_computing_cell_refinement       'SAINT (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 2003)'
_computing_data_reduction        'SAINT (Bruker, 2003)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'publCIF (Westrip, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART 1K CCD'
_diffrn_measurement_method       '\f and \w'
_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  0.0363
_diffrn_reflns_av_sigmaI/netI    0.0453
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            12048
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.10
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.058
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.004
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1600
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.181
_refine_diff_density_min         -0.173
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     252
_refine_ls_number_reflns         4242
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.1125
_refine_ls_R_factor_gt           0.0509
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.065P)^2^+2.1873P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1251
_refine_ls_wR_factor_ref         0.1606
_reflns_number_gt                2237
_reflns_number_total             4242
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bi2287.cif
_cod_data_source_block           I
_cod_original_cell_volume        4824.8(12)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2218884
_cod_database_fobs_code          2218884