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_4320193
_publ_contact_author
;
       PD Dr. Franc Meyer
       Anorganisch-Chemisches Institut
       Ruprecht-Karls Universitaet Heidelberg
       Im Neuenheimer Feld 270
       69120 Heidelberg
       Bundesrepublik Deutschland
;
_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
;
_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            'C34.8 H68.2 Cl2 N11.4 Ni2 O8'
_chemical_formula_weight         962.73
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.717(3)
_cell_length_b                   14.054(3)
_cell_length_c                   24.374(5)
_cell_measurement_temperature    200
_cell_volume                     4698.8(17)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0418
_diffrn_reflns_av_sigmaI/netI    0.0626
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            23592
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         1.67
_exptl_absorpt_coefficient_mu    0.972
_exptl_absorpt_correction_type   experimentell
_exptl_crystal_density_diffrn    1.361
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2043
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.684
_refine_diff_density_min         -0.407
_refine_diff_density_rms         0.085
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.007(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     602
_refine_ls_number_reflns         10783
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.0573
_refine_ls_R_factor_gt           0.0438
_refine_ls_shift/su_max          0.194
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0774P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1156
_refine_ls_wR_factor_ref         0.1223
_reflns_number_gt                9031
_reflns_number_total             10783
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic010249x_1.cif
_cod_data_source_block           fmza
_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_cell_volume        4698.8(16)
_cod_original_formula_sum        'C34.80 H68.20 Cl2 N11.40 Ni2 O8'
_cod_database_code               4320193