On the nature of NiNi interaction in a model dimeric Ni complex.
Kamiński, Radosław; Herbaczyńska, Beata; Srebro, Monika; Pietrzykowski, Antoni; Michalak, Artur; Jerzykiewicz, Lucjan B.; Woźniak, Krzysztof; Physical chemistry chemical physics : PCCP 13 (2011) 10280–10284; doi:10.1039/c0cp01984d

data_7205900
_publ_section_title
;
 On the nature of NiNi interaction in a model dimeric Ni complex.
;
_journal_issue                   21
_journal_name_full               'Physical chemistry chemical physics : PCCP'
_journal_page_first              10280
_journal_page_last               10284
_journal_paper_doi               10.1039/c0cp01984d
_journal_volume                  13
_journal_year                    2011
_chemical_formula_moiety         'C18 H26 Ni2 Si2'
_chemical_formula_sum            'C18 H26 Ni2 Si2'
_chemical_formula_weight         415.99
_chemical_melting_point          ?
_chemical_name_systematic
;
bis[dimethyl(vinyl)silylcyclopentadienylnickel
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 116.7710(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.1708(7)
_cell_length_b                   6.5265(2)
_cell_length_c                   17.4683(7)
_cell_measurement_reflns_used    9586
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      50.3807
_cell_measurement_theta_min      2.5144
_cell_volume                     1849.55(12)
_computing_cell_refinement       'Bruker APEX2 software'
_computing_data_collection       'Bruker APEX2 software'
_computing_data_reduction
;
SAINT intergration software, Bruker AXS
SORTAV, R. H. Blessing, Acta Cryst., 1995, A51, 33-38
;
_computing_structure_refinement
;
SHELXS-97, G. M. Sheldrick, Acta. Cryst., 2008, A64, 112-122
XD2006, A. Volkov et al., 2006
;
_computing_structure_solution
;
SHELXS-97, G. M. Sheldrick, Acta. Cryst., 2008, A64, 112-122
;
_diffrn_ambient_temperature      90(2)
_diffrn_detector                 'APEXII CCD camera'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker APEXII'
_diffrn_measurement_method       'omega scans'
_diffrn_orient_matrix_type       'X-axis to radiation source'
_diffrn_orient_matrix_UB_11      -0.139052E-1
_diffrn_orient_matrix_UB_12      -0.434547E-1
_diffrn_orient_matrix_UB_13      0.469319E-1
_diffrn_orient_matrix_UB_21      -0.522156E-1
_diffrn_orient_matrix_UB_22      -0.641163E-1
_diffrn_orient_matrix_UB_23      -0.434557E-1
_diffrn_orient_matrix_UB_31      0.298396E-1
_diffrn_orient_matrix_UB_32      -0.132445
_diffrn_orient_matrix_UB_33      0.563859E-2
_diffrn_radiation_monochromator  'multi-layer optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'TXS rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0328
_diffrn_reflns_av_sigmaI/netI    0.0270
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            89835
_diffrn_reflns_reduction_process
;
Scaled and merged with SORTAV
R. H. Blessing, Cryst. Rev., 1987, 1, 3-58
R. H. Blessing, J. Appl. Cryst., 1989, 22, 396-397
;
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         50.702
_diffrn_reflns_theta_min         2.514
_diffrn_source                   'rotating-anode X-ray source'
_exptl_absorpt_coefficient_mu    2.159
_exptl_absorpt_correction_T_max  0.710
_exptl_absorpt_correction_T_min  0.627
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
R. H. Blessing, Acta Cryst., 1995, A51, 33-38
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.494
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       unspecified
_exptl_crystal_F_000             872
_exptl_crystal_size_max          0.331
_exptl_crystal_size_mid          0.154
_exptl_crystal_size_min          0.102
_refine_diff_density_max         0.331
_refine_diff_density_min         -0.266
_refine_diff_density_rms         0.047
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     869
_refine_ls_number_reflns         11742
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.018
_refine_ls_R_factor_gt           0.012
_refine_ls_R_Fsqd_factor         0.017
_refine_ls_shift/su_max          0.00001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
calc w2 = 1/[s^2^(Fo^2^)]
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.034
_reflns_number_gt                8652
_reflns_number_total             9930
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0cp01984d.txt
_cod_data_source_block           2_xd
_cod_depositor_comments
;
The following automatic conversions were performed:
'_diffrn_radiation_probe' value 'X-ray' changed to 'x-ray' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1555 2011-01-17 13:19:09Z saulius 

The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1569 2011-02-09 13:29:24Z adriana 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7205900