Metal(ii) complexes based on 4-(2,6-di(pyridin-4-yl)pyridin-4-yl)benzonitrile: structures and electrocatalysis in hydrogen evolution reaction from water
Gao, Xiao Lin; Gong, Yun; Zhang, Pan; Yang, Yong Xi; Meng, Jiang Ping; Zhang, Miao Miao; Yin, Jun Li; Lin, Jian Hua; CrystEngComm 16 (2014) 8492–; doi:10.1039/C4CE01259C

data_7217121
_publ_section_title
;
 Metal(ii) complexes based on
 4-(2,6-di(pyridin-4-yl)pyridin-4-yl)benzonitrile: structures and
 electrocatalysis in hydrogen evolution reaction from water
;
_journal_issue                   36
_journal_name_full               CrystEngComm
_journal_page_first              8492
_journal_paper_doi               10.1039/C4CE01259C
_journal_volume                  16
_journal_year                    2014
_chemical_formula_sum            'C44 H42 Co2 N8 O15 S2'
_chemical_formula_weight         1104.84
_chemical_name_systematic
; 
 ? 
;
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 106.274(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.6160(14)
_cell_length_b                   12.1893(11)
_cell_length_c                   25.892(3)
_cell_measurement_reflns_used    4371
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      24.355
_cell_measurement_theta_min      2.9035
_cell_volume                     4428.1(8)
_computing_cell_refinement       'CrysAlisPro, Oxford Diffraction Ltd.'
_computing_data_collection       'CrysAlisPro, Oxford Diffraction Ltd.'
_computing_data_reduction        'CrysAlisPro, Oxford Diffraction Ltd.'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997)'
_computing_publication_material  'SHELXTL (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Oxford XCalibur Eos'
_diffrn_measurement_method       '\w scans'
_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  0.0000
_diffrn_reflns_av_unetI/netI     0.0903
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            7764
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.50
_exptl_absorpt_coefficient_mu    0.927
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.92
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.657
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2272
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.651
_refine_diff_density_min         -0.554
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     641
_refine_ls_number_reflns         7764
_refine_ls_number_restraints     1782
_refine_ls_restrained_S_all      0.962
_refine_ls_R_factor_all          0.0980
_refine_ls_R_factor_gt           0.0553
_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^)+(0.0578P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1146
_refine_ls_wR_factor_ref         0.1347
_reflns_number_gt                5224
_reflns_number_total             7764
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ce01259c2.cif
_cod_data_source_block           140429c
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 7217120--7217122.cif.
;
_cod_original_cell_volume        4428.1(7)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7217121