An unprecedented example of a cis-phosphonodithioato nickel(ii) complex built by an extensive hydrogen bonding supramolecular network
Albano, Vincenzo G.; Aragoni, M. Carla; Arca, Massimiliano; Castellari, Carlo; Demartin, Francesco; Devillanova, Francesco A.; Isaia, Francesco; Lippolis, Vito; Loddo, Laura; Verani, Gaetano; Chemical Communications  (2002) 1170–; doi:10.1039/b200414c

data_7114382
_publ_section_title
;
 An unprecedented example of a cis-phosphonodithioato nickel(ii) complex
 built by an extensive hydrogen bonding supramolecular network
;
_journal_issue                   11
_journal_name_full               'Chemical Communications'
_journal_page_first              1170
_journal_paper_doi               10.1039/b200414c
_journal_year                    2002
_chemical_formula_sum            'C16 H26 N2 Ni O5 P2 S4'
_chemical_formula_weight         575.28
_space_group_crystal_system      monoclinic
_space_group_IT_number           7
_space_group_name_Hall           'P -2yc'
_space_group_name_H-M_alt        'P 1 c 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(6)
_cell_angle_beta                 96.62(3)
_cell_angle_gamma                90.00(4)
_cell_formula_units_Z            2
_cell_length_a                   7.085(2)
_cell_length_b                   16.205(10)
_cell_length_c                   10.550(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      18.05
_cell_measurement_theta_min      9.02
_cell_volume                     1203.2(14)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'CAD4 diffractometer'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0188
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3680
_diffrn_reflns_theta_full        30.24
_diffrn_reflns_theta_max         30.24
_diffrn_reflns_theta_min         2.31
_diffrn_standards_interval_time  '3600 sec'
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.316
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.890
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.588
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             596
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.662
_refine_diff_density_min         -0.775
_refine_diff_density_rms         0.076
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.006(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     309
_refine_ls_number_reflns         3680
_refine_ls_number_restraints     11
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0338
_refine_ls_R_factor_gt           0.0276
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0531P)^2^+0.1107P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0710
_refine_ls_wR_factor_ref         0.0740
_reflns_number_gt                3344
_reflns_number_total             3680
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b200414c.txt
_cod_data_source_block           compound_3
_cod_depositor_comments
;
 Updating space group information.

 Antanas Vaitkus,
 2018-08-09
;
_cod_original_sg_symbol_H-M      Pc
_cod_database_code               7114382