A nickel complex of a conjugated bis-dithiocarbazate Schiff base for the photocatalytic production of hydrogen.
Wise, Catherine F.; Liu, Dan; Mayer, Kathryn J.; Crossland, Patrick M.; Hartley, Carolyn L.; McNamara, William R.; Dalton transactions (Cambridge, England : 2003) 44 (2015) 14265–14271; doi:10.1039/c5dt02042e

data_7035766
_publ_section_title
;
 A nickel complex of a conjugated bis-dithiocarbazate Schiff base for the
 photocatalytic production of hydrogen.
;
_journal_issue                   32
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              14265
_journal_page_last               14271
_journal_paper_doi               10.1039/c5dt02042e
_journal_volume                  44
_journal_year                    2015
_chemical_formula_sum            'C24 H19 F3 N4 Ni S5'
_chemical_formula_weight         639.44
_chemical_name_common            NiHttfasbz
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2015-05-29 deposited with the CCDC.
2015-07-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            12
_cell_length_a                   8.8108(3)
_cell_length_b                   31.9395(9)
_cell_length_c                   27.7375(8)
_cell_measurement_temperature    100(2)
_cell_volume                     7805.7(4)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Nonius KappaCCD diffractometer'
_diffrn_measurement_method       '\w scans at fixed \c=55\%'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0524
_diffrn_reflns_av_unetI/netI     0.0343
_diffrn_reflns_laue_measured_fraction_full 0.973
_diffrn_reflns_laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            81886
_diffrn_reflns_point_group_measured_fraction_full 0.962
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         66.988
_diffrn_reflns_theta_min         2.110
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    5.222
_exptl_absorpt_correction_T_max  0.5375
_exptl_absorpt_correction_T_min  0.1647
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.632
_exptl_crystal_description       block
_exptl_crystal_F_000             3912
_exptl_crystal_size_max          0.834
_exptl_crystal_size_mid          0.368
_exptl_crystal_size_min          0.196
_refine_diff_density_max         0.241
_refine_diff_density_min         -0.332
_refine_diff_density_rms         0.060
_refine_ls_abs_structure_details
;
 Flack x determined using 6344 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.022(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1000
_refine_ls_number_reflns         13604
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0224
_refine_ls_R_factor_gt           0.0218
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0280P)^2^+0.8955P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0547
_refine_ls_wR_factor_ref         0.0550
_reflns_Friedel_coverage         0.933
_reflns_friedel_fraction_full    0.950
_reflns_friedel_fraction_max     0.964
_reflns_number_gt                13361
_reflns_number_total             13604
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5dt02042e2.cif
_cod_data_source_block           wrm004_0m_a
_cod_depositor_comments          'Adding full bibliography for 7035766.cif.'
_cod_database_code               7035766
_shelx_estimated_absorpt_t_min   0.098
_shelx_estimated_absorpt_t_max   0.428
_shelxl_version_number           2013-2
_shelx_res_checksum              11193