Crystal structure of 3,3-bis(tert-butyl-cyclopentadienyl)-bicyclo [3.1.0]hex-3-zircona-1(5)-ene-6-nickela-6,6-bis(triphenylphosphine), (C~9~H~13~)~2~(ZrC~4~H~4~)Ni(C~18~H~15~P)~2~
Spannenberg, Anke; Bach, Marc A.; Beweries, Torsten; Rosenthal, Uwe; Zeitschrift für Kristallographie - New Crystal Structures 222 (2007) 189–191; doi:

data_8102112
_publ_section_title
;
Crystal structure of 3,3-bis(tert-butyl-cyclopentadienyl)-bicyclo
[3.1.0]hex-3-zircona-1(5)-ene-6-nickela-6,6-bis(triphenylphosphine), 
(C~9~H~13~)~2~(ZrC~4~H~4~)Ni(C~18~H~15~P)~2~
;
_journal_issue                   3
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              189
_journal_page_last               191
_journal_volume                  222
_journal_year                    2007
_chemical_formula_structural     (C9H13)2(ZrC4H4)Ni(C18H15P)2
_chemical_formula_sum            'C58 H60 Ni P2 Zr'
_chemical_formula_weight         968.93
_chemical_name_systematic
; 
3,3-bis(tert-butyl-cyclopentadienyl)-bicyclo[3.1.0]hex-3-zircona-1(5)-ene-
6-nickela-6,6-bis(triphenylphosphine)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 95.74(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.378(3)
_cell_length_b                   10.353(2)
_cell_length_c                   38.031(8)
_cell_measurement_reflns_used    8125
_cell_measurement_temperature    200(2)
_cell_volume                     4849.2(18)
_computing_data_collection       STOE-X-AREA
_computing_molecular_graphics    XP
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Stoe IPDS 2'
_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  0.0468
_diffrn_reflns_av_sigmaI/netI    0.0292
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            55594
_diffrn_reflns_theta_full        24.59
_diffrn_reflns_theta_max         24.59
_diffrn_reflns_theta_min         1.69
_exptl_absorpt_coefficient_mu    0.706
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.327
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2024
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.294
_refine_diff_density_min         -0.403
_refine_diff_density_rms         0.047
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.917
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     575
_refine_ls_number_reflns         8125
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.917
_refine_ls_R_factor_all          0.0290
_refine_ls_R_factor_gt           0.0225
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0363P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0530
_refine_ls_wR_factor_ref         0.0539
_reflns_number_gt                6710
_reflns_number_total             8125
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-1992.cff
_cod_data_source_block           ks477m
_cod_original_cell_volume        4849.4(17)
_cod_original_sg_symbol_H-M      P12(1)/n1
_cod_database_code               8102112