From a mononuclear Ni(II) precursor to antiferromagnetically coupled trinuclear double-stranded helicates.
Safin, Damir A.; Babashkina, Maria G.; Robeyns, Koen; Rouzières, Mathieu; Clérac, Rodolphe; Garcia, Yann; Dalton transactions (Cambridge, England : 2003) 42 (2013) 16470–16473; doi:10.1039/c3dt52387j

data_7024001
_publ_section_title
;
 From a mononuclear Ni(II) precursor to antiferromagnetically coupled
 trinuclear double-stranded helicates.
;
_journal_issue                   47
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              16470
_journal_page_last               16473
_journal_paper_doi               10.1039/c3dt52387j
_journal_volume                  42
_journal_year                    2013
_chemical_formula_moiety         'C52 H56 N8 Ni3 O10 P2 S4'
_chemical_formula_sum            'C52 H56 N8 Ni3 O10 P2 S4'
_chemical_formula_weight         1319.36
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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
_cell_angle_beta                 92.007(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.2300(18)
_cell_length_b                   16.8816(11)
_cell_length_c                   18.0042(10)
_cell_measurement_reflns_used    4862
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.3114
_cell_measurement_theta_min      1.9701
_cell_volume                     5537.4(7)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_collection       MAR
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'MAR345 image plate'
_diffrn_measurement_method       '68 images, \D\F 2.0\%'
_diffrn_radiation_monochromator  'Zr filter'
_diffrn_radiation_source         'Rigaku UltraX 18 rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0421
_diffrn_reflns_av_sigmaI/netI    0.0423
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            13484
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         25.37
_diffrn_reflns_theta_min         2.26
_exptl_absorpt_coefficient_mu    1.284
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.66938
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.583
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2728
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.840
_refine_diff_density_min         -0.531
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         5007
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0817
_refine_ls_R_factor_gt           0.0648
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0868P)^2^+26.4755P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1726
_refine_ls_wR_factor_ref         0.1840
_reflns_number_gt                4016
_reflns_number_total             5007
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt52387j.txt
_cod_data_source_block           safin143
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7024001