Hydrogen photogeneration catalyzed by a cobalt complex of a pentadentate aminopyridine-based ligand
Song, Xiaowei; Wen, Huimin; Ma, Chengbing; Chen, Hui; Chen, Changneng; New J. Chem. 39 (2015) 1734–; doi:10.1039/C4NJ01858C

data_7054593
_publ_section_title
;
 Hydrogen photogeneration catalyzed by a cobalt complex of a pentadentate
 aminopyridine-based ligand
;
_journal_issue                   3
_journal_name_full               'New J. Chem.'
_journal_page_first              1734
_journal_paper_doi               10.1039/C4NJ01858C
_journal_volume                  39
_journal_year                    2015
_chemical_formula_sum            'C26 H25 Cl2 N5 Ni O9'
_chemical_formula_weight         681.12
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2014-11-28 deposited with the CCDC.
2014-12-15 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 100.0360(16)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.5059(3)
_cell_length_b                   11.4074(2)
_cell_length_c                   16.1421(3)
_cell_measurement_reflns_used    5585
_cell_measurement_temperature    99.99(17)
_cell_measurement_theta_max      69.99
_cell_measurement_theta_min      4.77
_cell_volume                     2811.56(9)
_computing_cell_refinement
'CrysAlisPro, Agilent Technologies,Version 1.171.37.33 '
_computing_data_collection
'CrysAlisPro, Agilent Technologies,Version 1.171.37.33 '
_computing_data_reduction
'CrysAlisPro, Agilent Technologies,Version 1.171.37.33 '
_computing_molecular_graphics    Diamond
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'Siemens SHELXTL'
_computing_structure_solution    'Siemens SHELXTL'
_diffrn_ambient_temperature      99.99(17)
_diffrn_detector_area_resol_mean 10.5594
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0303
_diffrn_reflns_av_sigmaI/netI    0.0359
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            10931
_diffrn_reflns_theta_full        69.99
_diffrn_reflns_theta_max         69.99
_diffrn_reflns_theta_min         4.77
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    3.300
_exptl_absorpt_correction_T_max  .906
_exptl_absorpt_correction_T_min  .820
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
'CrysAlisPro, Agilent Technologies,Version 1.171.37.33'
_exptl_crystal_colour            'pale brown'
_exptl_crystal_density_diffrn    1.609
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1400
_exptl_crystal_size_max          .10
_exptl_crystal_size_mid          .05
_exptl_crystal_size_min          .03
_refine_diff_density_max         0.962
_refine_diff_density_min         -0.485
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     390
_refine_ls_number_reflns         5288
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_gt           0.0421
_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^)+(0.0419P)^2^+4.8261P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1041
_refine_ls_wR_factor_ref         0.1093
_reflns_number_gt                4577
_reflns_number_total             5288
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4nj01858c2.cif
_cod_data_source_block           exp_7669
_cod_depositor_comments
'Adding full bibliography for 7054593--7054594.cif.'
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7054593
_refine_ls_r_factor_ref          0.0510