Novel phenanthroline-diaryldiazadiene ligands with heteroditopic coordination spheres.
Sorsche, Dieter; Pehlken, Christian; Baur, Christian; Rommel, Sebastian; Kastner, Katharina; Streb, Carsten; Rau, Sven; Dalton transactions (Cambridge, England : 2003) 44 (2015) 15404–15407; doi:10.1039/c5dt02383a

data_7035938
_publ_section_title
;
 Novel phenanthroline-diaryldiazadiene ligands with heteroditopic
 coordination spheres.
;
_journal_issue                   35
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15404
_journal_page_last               15407
_journal_paper_doi               10.1039/c5dt02383a
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'C28 H24 N4'
_chemical_formula_sum            'C28 H24 N4'
_chemical_formula_weight         416.51
_chemical_name_common            phen(N-o-Xyl)2
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2015-02-09T14:46:07-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2015-02-09 deposited with the CCDC.
2015-06-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.6660(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.6277(2)
_cell_length_b                   7.31640(10)
_cell_length_c                   20.3483(3)
_cell_measurement_reflns_used    6281
_cell_measurement_temperature    180.00(14)
_cell_measurement_theta_max      73.4827
_cell_measurement_theta_min      2.8958
_cell_volume                     2269.98(5)
_computing_cell_refinement
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        CrysAlisPro, Agilent Technologies,
        Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
        (compiled Jan 23 2012,18:06:46)
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        CrysAlisPro, Agilent Technologies,
        Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
        (compiled Jan 23 2012,18:06:46)
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_computing_data_reduction
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        CrysAlisPro, Agilent Technologies,
        Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
        (compiled Jan 23 2012,18:06:46)
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_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      180.00(14)
_diffrn_detector_area_resol_mean 10.3385
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0020517
_diffrn_orient_matrix_UB_12      0.2104821
_diffrn_orient_matrix_UB_13      0.0019088
_diffrn_orient_matrix_UB_21      0.0975615
_diffrn_orient_matrix_UB_22      0.0024581
_diffrn_orient_matrix_UB_23      0.0360254
_diffrn_orient_matrix_UB_31      0.0261506
_diffrn_orient_matrix_UB_32      0.0073047
_diffrn_orient_matrix_UB_33      -0.0686783
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0184
_diffrn_reflns_av_unetI/netI     0.0525
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            10877
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.251
_diffrn_reflns_theta_min         3.459
_exptl_absorpt_coefficient_mu    0.073
_exptl_absorpt_correction_T_max  0.949
_exptl_absorpt_correction_T_min  0.912
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
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        CrysAlisPro, Agilent Technologies,
        Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
        (compiled Jan 23 2012,18:06:46)
Analytical numeric absorption correction using a multifaceted crystal
                        model based on expressions derived by R.C. Clark & J.S.
        (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.219
_exptl_crystal_description       fragment
_exptl_crystal_F_000             880
_exptl_crystal_size_max          0.2071
_exptl_crystal_size_mid          0.1818
_exptl_crystal_size_min          0.1202
_refine_diff_density_max         0.288
_refine_diff_density_min         -0.171
_refine_diff_density_rms         0.036
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     293
_refine_ls_number_reflns         4445
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0431
_refine_ls_R_factor_gt           0.0371
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0493P)^2^+0.6181P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0998
_refine_ls_wR_factor_ref         0.1037
_reflns_number_gt                3905
_reflns_number_total             4445
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5dt02383a2.cif
_cod_data_source_block           shelx_x
_cod_depositor_comments
'Adding full bibliography for 7035937--7035939.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7035938