Nickelalactones with an allyl subunit - the effect of penta-coordination on structures and stability.
Freund, Robert R. A.; Görls, Helmar; Langer, Jens; Dalton transactions (Cambridge, England : 2003) 43 (2014) 13988–14000; doi:10.1039/c4dt01863j

data_7032429
_publ_section_title
;
 Nickelalactones with an allyl subunit - the effect of penta-coordination
 on structures and stability.
;
_journal_issue                   37
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13988
_journal_page_last               14000
_journal_paper_doi               10.1039/c4dt01863j
_journal_volume                  43
_journal_year                    2014
_chemical_formula_moiety         'C34 H60 Ni P2, C4 H8 O'
_chemical_formula_sum            'C38 H68 Ni O P2'
_chemical_formula_weight         661.57
_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   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 100.370(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.7198(2)
_cell_length_b                   20.4120(3)
_cell_length_c                   15.3870(2)
_cell_measurement_reflns_used    14025
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      27.45
_cell_measurement_theta_min      1.67
_cell_volume                     3620.82(9)
_computing_cell_refinement       DENZO
_computing_data_collection       COLLECT
_computing_data_reduction        DENZO
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      133(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'phi- + omega-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  0.0271
_diffrn_reflns_av_sigmaI/netI    0.0233
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            27930
_diffrn_reflns_theta_full        27.45
_diffrn_reflns_theta_max         27.45
_diffrn_reflns_theta_min         1.67
_exptl_absorpt_coefficient_mu    0.652
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.214
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1448
_exptl_crystal_size_max          0.066
_exptl_crystal_size_mid          0.058
_exptl_crystal_size_min          0.051
_refine_diff_density_max         0.461
_refine_diff_density_min         -0.699
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     619
_refine_ls_number_reflns         8240
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0371
_refine_ls_R_factor_gt           0.0318
_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^)+(0.0337P)^2^+2.8035P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0767
_refine_ls_wR_factor_ref         0.0801
_reflns_number_gt                7490
_reflns_number_total             8240
_reflns_threshold_expression     >2sigma(I)
_cod_duplicate_entry             7031737
_cod_data_source_file            c4dt01863j2.cif
_cod_data_source_block           FO5359
_cod_original_cell_volume        3620.75(9)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7032429
_publcif_datablock.id            {a6f4d565-93b5-43ae-9e8e-7b43699d9bc8}
_publcif_info_exptl_table_max_cols 4
_publcif_info_exptl_table_use_headnotes n