Extremely Bent Cyanide Coordination at a Preorganized Dinickel Site and Assembly of a Starlike Nonanuclear Complex from the Constrained Dinickel Building Blocks
Franc Meyer; Rainer F. Winter; Elisabeth Kaifer; Inorganic Chemistry 40 (2001) 4597–4603; doi:10.1021/ic010249x

data_4320194
_publ_contact_author
;
       PD Dr. Franc Meyer
       Anorganisch-Chemisches Institut
       Ruprecht-Karls Universitaet Heidelberg
       Im Neuenheimer Feld 270
       69120 Heidelberg
       Bundesrepublik Deutschland
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_publ_contact_author_email       Franc@sun0.urz.uni-heidelberg.de
_publ_contact_author_fax         '049 6221 54-5707'
_publ_contact_author_phone       '049 6221 54-8315'
_publ_section_title
;
 Extremely Bent Cyanide Coordination at a Preorganized Dinickel Site and
 Assembly of a Starlike Nonanuclear Complex from the Constrained Dinickel
 Building Blocks
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_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4597
_journal_page_last               4603
_journal_paper_doi               10.1021/ic010249x
_journal_volume                  40
_journal_year                    2001
_chemical_formula_sum            'C124 H244 Cl6 N40 Ni9 O22.5'
_chemical_formula_weight         3396.68
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.79(3)
_cell_angle_beta                 95.78(3)
_cell_angle_gamma                110.32(3)
_cell_formula_units_Z            2
_cell_length_a                   20.593(4)
_cell_length_b                   20.793(4)
_cell_length_c                   21.034(4)
_cell_measurement_temperature    200
_cell_volume                     8392(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'NONIUS KAPPA CCD'
_diffrn_measurement_method       'O-Scan    '
_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  0.1099
_diffrn_reflns_av_sigmaI/netI    0.1707
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            90732
_diffrn_reflns_theta_full        29.78
_diffrn_reflns_theta_max         29.78
_diffrn_reflns_theta_min         1.36
_exptl_absorpt_coefficient_mu    1.151
_exptl_absorpt_correction_type   experimentell
_exptl_crystal_density_diffrn    1.344
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3604
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.658
_refine_diff_density_min         -1.144
_refine_diff_density_rms         0.126
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1854
_refine_ls_number_reflns         46588
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.1963
_refine_ls_R_factor_gt           0.0829
_refine_ls_shift/su_max          0.214
_refine_ls_shift/su_mean         0.009
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1333P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2200
_refine_ls_wR_factor_ref         0.2692
_reflns_number_gt                20687
_reflns_number_total             46588
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic010249x_2.cif
_cod_data_source_block           fmka
_cod_depositor_comments
;
The following automatic conversions were performed:

data name '_atom_site_symetry_multiplicity' was replaced with
'_atom_site_symmetry_multiplicity' as specified in the replacement
file 'data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 9268 2022-04-12 08:56:07Z antanas 
;
_cod_original_formula_sum        'C124 H244 Cl6 N40 Ni9 O22.50'
_cod_database_code               4320194