Cation and anion diversity in [M(dithiooxalate)2]2- salts: structure robustness in crystal synthesis.
Adams, Christopher J.; Crawford, Paul C.; Guy Orpen, A.; Podesta, Thomas J.; Dalton transactions (Cambridge, England : 2003)  (2006) 4078–4092; doi:10.1039/b604319d

data_7007376
_publ_section_title
;
 Cation and anion diversity in [M(dithiooxalate)2]2- salts: structure
 robustness in crystal synthesis.
;
_journal_issue                   34
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4078
_journal_page_last               4092
_journal_paper_doi               10.1039/b604319d
_journal_year                    2006
_chemical_formula_sum            'C16 H14 N4 Ni O6 S4'
_chemical_formula_weight         545.26
_chemical_name_systematic
;
?
;
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_symmetry_space_group_name_Hall  '-P 1'
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_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_cell_angle_beta                 99.07(3)
_cell_angle_gamma                92.32(3)
_cell_formula_units_Z            1
_cell_length_a                   5.4904(11)
_cell_length_b                   8.0895(16)
_cell_length_c                   11.822(2)
_cell_measurement_reflns_used    1652
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.25
_cell_measurement_theta_min      2.64
_cell_volume                     494.31(19)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0306
_diffrn_reflns_av_sigmaI/netI    0.0408
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
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_diffrn_reflns_limit_l_min       -15
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_diffrn_reflns_theta_max         27.48
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_exptl_absorpt_coefficient_mu    1.449
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.909619
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.832
_exptl_crystal_density_method    none
_exptl_crystal_description       block
_exptl_crystal_F_000             278
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_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.529
_refine_diff_density_min         -0.331
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
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_refine_ls_number_reflns         2252
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_refine_ls_R_factor_all          0.0401
_refine_ls_R_factor_gt           0.0328
_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^)+(0.0375P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0714
_refine_ls_wR_factor_ref         0.0742
_reflns_number_gt                1966
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_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b604319d.txt
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_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7007376