Red-light activated photoCORMs of Mn(i) species bearing electron deficient 2,2'-azopyridines.
Kottelat, E.; Ruggi, A.; Zobi, F.; Dalton transactions (Cambridge, England : 2003) 45 (2016) 6920–6927; doi:10.1039/c6dt00858e

data_7038684
_publ_section_title
;
 Red-light activated photoCORMs of Mn(i) species bearing electron
 deficient 2,2'-azopyridines.
;
_journal_issue                   16
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6920
_journal_page_last               6927
_journal_paper_doi               10.1039/c6dt00858e
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety         'C12 H6 F6 N4'
_chemical_formula_sum            'C12 H6 F6 N4'
_chemical_formula_weight         320.21
_chemical_name_systematic
(E)-1,2-bis(4-(trifluoromethyl)pyridin-2-yl)diazene
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2015-10-08 deposited with the CCDC.
2016-03-03 downloaded from the CCDC.
;
_cell_angle_alpha                113.797(8)
_cell_angle_beta                 93.861(8)
_cell_angle_gamma                100.985(8)
_cell_formula_units_Z            2
_cell_length_a                   4.6634(4)
_cell_length_b                   11.6504(12)
_cell_length_c                   13.1188(14)
_cell_measurement_reflns_used    2161
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      22.90
_cell_measurement_theta_min      1.96
_cell_volume                     631.90(12)
_computing_cell_refinement       'X-Area (Stoe & Cie, 2009)'
_computing_data_collection       'X-Area (Stoe & Cie, 2009)'
_computing_data_reduction        'X-RED32(Stoe & Cie, 2009)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.941
_diffrn_measured_fraction_theta_max 0.941
_diffrn_measurement_device_type  'STOE IPDS 2'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0982
_diffrn_reflns_av_unetI/netI     0.1068
_diffrn_reflns_Laue_measured_fraction_full 0.941
_diffrn_reflns_Laue_measured_fraction_max 0.941
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_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            8137
_diffrn_reflns_point_group_measured_fraction_full 0.941
_diffrn_reflns_point_group_measured_fraction_max 0.941
_diffrn_reflns_theta_full        24.989
_diffrn_reflns_theta_max         24.989
_diffrn_reflns_theta_min         1.719
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.167
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.683
_exptl_crystal_description       'rectangular plate'
_exptl_crystal_F_000             320
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.186
_refine_diff_density_min         -0.170
_refine_diff_density_rms         0.045
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.779
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         2095
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.779
_refine_ls_R_factor_all          0.1351
_refine_ls_R_factor_gt           0.0463
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0408P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0864
_refine_ls_wR_factor_ref         0.1029
_reflns_Friedel_coverage         0.000
_reflns_number_gt                868
_reflns_number_total             2095
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6dt00858e2.cif
_cod_data_source_block           AR-02
_cod_depositor_comments
'Adding full bibliography for 7038683--7038687.cif.'
_cod_database_code               7038684
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.967
_shelx_estimated_absorpt_t_max   0.997
_shelx_res_checksum              69553