Size-Controlled Synthesis of Ag Nanoparticles Functionalized by Heteroleptic Dipyrrinato Complexes Having meso-Pyridyl Substituents and Their Catalytic Applications.
Gupta, Rakesh Kumar; Dubey, Mrigendra; Li, Pei Zhou; Xu, Qiang; Pandey, Daya Shankar; Inorganic chemistry 54 (2015) 2500–2511; doi:10.1021/ic502848a

data_4342485
_publ_section_title
;
 Size-Controlled Synthesis of Ag Nanoparticles Functionalized by
 Heteroleptic Dipyrrinato Complexes Having meso-Pyridyl Substituents and
 Their Catalytic Applications.
;
_journal_issue                   6
_journal_name_full               'Inorganic chemistry'
_journal_page_first              2500
_journal_page_last               2511
_journal_paper_doi               10.1021/ic502848a
_journal_volume                  54
_journal_year                    2015
_chemical_absolute_configuration syn
_chemical_formula_moiety         'C19 H20 N4 Ni S2, C18.86 H20 N4 Ni S2'
_chemical_formula_sum            'C37.86 H40 N8 Ni2 S4'
_chemical_formula_weight         852.66
_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
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 108.45(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.349(3)
_cell_length_b                   15.726(3)
_cell_length_c                   18.350(4)
_cell_measurement_temperature    293(2)
_cell_volume                     3927.9(16)
_computing_cell_refinement       'Rigaku RAXIS-RAPID'
_computing_data_collection       'Rigaku RAXIS-RAPID'
_computing_data_reduction        'Rigaku RAXIS-RAPID'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0351
_diffrn_reflns_av_sigmaI/netI    0.0368
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            34949
_diffrn_reflns_theta_full        27.46
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_min         2.99
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.210
_exptl_absorpt_correction_T_max  0.785
_exptl_absorpt_correction_T_min  0.703
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Higashi, T. (1995). Program for Absorption Correction.
Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            RED
_exptl_crystal_density_diffrn    1.442
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             1772.5
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.998
_refine_diff_density_min         -0.883
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     474
_refine_ls_number_reflns         9002
_refine_ls_number_restraints     27
_refine_ls_restrained_S_all      1.409
_refine_ls_R_factor_all          0.0717
_refine_ls_R_factor_gt           0.0524
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0949P)^2^+0.1102P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1541
_refine_ls_wR_factor_ref         0.1648
_reflns_number_gt                6190
_reflns_number_total             9002
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic502848a_si_002.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'MULTI-SCAN' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/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 3008 2015-01-20 13:52:24Z robertas 

 Adding full bibliography for 4342485.cif.
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4342485