<i>catena</i>-Poly[[nickel(II)-μ~3~-1,1-dicyanoethene-2,2-dithiolato-κ^4^<i>S</i>,<i>S</i>':<i>N</i>:<i>N</i>'-bis[(15-crown-5)magnesium(II)]-μ~3~-1,1-dicyanoethene-2,2-dithiolato-κ^4^<i>N</i>:<i>N</i>':<i>S</i>,<i>S</i>'] dichloride]
Junli Yang; Chengjuan Li; Dacheng Li; Daqi Wang; Acta Crystallographica Section E 64 (2008) m174–m174; doi:10.1107/S1600536807065622

data_2217320
_publ_section_title
;<i>catena</i>-Poly[[nickel(II)-\m~3~-1,1-dicyanoethene-2,2-dithiolato-\k^4^<i>S</i>,<i>S</i>':<i>N</i>:<i>N</i>'-bis[(15-crown-5)magnesium(II)]-\m~3~-1,1-dicyanoethene-2,2-dithiolato-\k^4^<i>N</i>:<i>N</i>':<i>S</i>,<i>S</i>']
 dichloride]
;
_journal_coeditor_code           SQ2001
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m174
_journal_page_last               m174
_journal_paper_doi               10.1107/S1600536807065622
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Ni Mg2 (C4 N2 S2)2 (C10 H20 O5)2] Cl2'
_chemical_formula_moiety         'C28 H40 Mg2 N4 Ni O10 S4 2+, 2(Cl -)'
_chemical_formula_sum            'C28 H40 Cl2 Mg2 N4 Ni O10 S4'
_chemical_formula_weight         899.11
_chemical_name_systematic
;
catena-Poly[[nickel(II)-\m~3~-1,1-dicyanothene-2,2-dithiolato-\k^4^S,S':N:N'-
bis[(15-crown-5)magnesium(II)]-\m~3~-1,1-dicyanoethene-2,2-dithiolato-
\k^4^N:N':S,S'] dichloride]
;
_space_group_IT_number           36
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'C 2c -2'
_symmetry_space_group_name_H-M   'C m c 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.6227(16)
_cell_length_b                   20.591(3)
_cell_length_c                   15.148(2)
_cell_measurement_reflns_used    4296
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      24.908
_cell_measurement_theta_min      2.240
_cell_volume                     4249.1(10)
_computing_cell_refinement       'SAINT (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT (Bruker, 1997)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997b)'
_computing_publication_material  'SHELXTL (Sheldrick, 1997b)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997a)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.0325
_diffrn_reflns_av_sigmaI/netI    0.0259
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            10632
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.39
_exptl_absorpt_coefficient_mu    0.860
_exptl_absorpt_correction_T_max  0.7825
_exptl_absorpt_correction_T_min  0.7194
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.406
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1864
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.924
_refine_diff_density_min         -0.465
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   0.02(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     242
_refine_ls_number_reflns         1979
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0799
_refine_ls_R_factor_gt           0.0645
_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^)+(0.1309P)^2^+12.7693P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1649
_refine_ls_wR_factor_ref         0.1923
_reflns_number_gt                1651
_reflns_number_total             1979
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sq2001.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        4249.0(10)
_cod_database_code               2217320
_cod_database_fobs_code          2217320