Sol-gel processing of alkoxysilyl-substituted nickel complexes for the preparation of highly dispersed nickel in silicaElectronic supplementary information (ESI) available: Tables S1‒S5 giving additional analytical data as described in the text and the exact quantities for the syntheses. See http://www.rsc.org/suppdata/nj/b1/b110612k/
Trimmel, Gregor; Lembacher, Christian; Kickelbick, Guido; Schubert, Ulrich; New Journal of Chemistry 26 (2002) 759–; doi:10.1039/b110612k

data_7050790
_publ_section_title
;
 Sol-gel processing of alkoxysilyl-substituted nickel complexes for the
 preparation of highly dispersed nickel in silicaElectronic
 supplementary information (ESI) available: Tables S1--S5 giving
 additional analytical data as described in the text and the exact
 quantities for the syntheses. See
 http://www.rsc.org/suppdata/nj/b1/b110612k/
;
_journal_issue                   6
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              759
_journal_paper_doi               10.1039/b110612k
_journal_volume                  26
_journal_year                    2002
_chemical_formula_sum            'C16 H30 N2 Ni O4'
_chemical_formula_weight         373.13
_chemical_name_systematic
;
?
;
_space_group_IT_number           7
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P -2yac'
_symmetry_space_group_name_H-M   'P 1 n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 92.2410(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.5048(3)
_cell_length_b                   10.2119(4)
_cell_length_c                   11.5220(4)
_cell_measurement_temperature    293(2)
_cell_volume                     999.92(6)
_computing_cell_refinement       'Siemens SAINT Software'
_computing_data_collection       'Siemens SMART Software'
_computing_data_reduction        'Siemens SAINT Software'
_computing_molecular_graphics    'Siemens SHELXTL Software'
_computing_publication_material  'Siemens SHELXTL Software'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens SMART CCD Detector'
_diffrn_measurement_method       omega-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  0.0718
_diffrn_reflns_av_sigmaI/netI    0.0576
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            3817
_diffrn_reflns_theta_max         23.26
_diffrn_reflns_theta_min         1.99
_diffrn_standards_interval_time  20
_exptl_absorpt_coefficient_mu    0.988
_exptl_crystal_density_diffrn    1.239
_exptl_crystal_F_000             400
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.4
_refine_diff_density_max         0.424
_refine_diff_density_min         -0.238
_refine_diff_density_rms         0.057
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.01(2)
_refine_ls_extinction_coef       0.0362(50)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.045
_refine_ls_goodness_of_fit_obs   1.022
_refine_ls_matrix_type           full
_refine_ls_number_parameters     209
_refine_ls_number_reflns         2612
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.045
_refine_ls_restrained_S_obs      1.022
_refine_ls_R_factor_all          0.0584
_refine_ls_R_factor_obs          0.0477
_refine_ls_shift/esd_max         0.004
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0983P)^2^+0.1291P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1288
_refine_ls_wR_factor_obs         0.1226
_reflns_number_observed          2484
_reflns_number_total             2612
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b110612k.txt
_cod_data_source_block           rudi1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0983P)^2^+0.1291P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0983P)^2^+0.1291P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      Pn
_cod_database_code               7050790