Highly unusual interpenetration isomers of electroactive nickel bis(dithiolene) coordination frameworks
Thomas B. Faust; Pavel M. Usov; Deanna M. D'Alessandro; Cameron J. Kepert; Chem.Commun. 50 (2014) 12772–; doi:10.1039/C4cc05438E

data_7115787
_publ_section_title
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 Highly unusual interpenetration isomers of electroactive nickel
 bis(dithiolene) coordination frameworks
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_journal_name_full               Chem.Commun.
_journal_page_first              12772
_journal_paper_doi               10.1039/C4cc05438E
_journal_volume                  50
_journal_year                    2014
_chemical_formula_moiety         'C34 H34 N6 Ni2 O2 S8 Zn, 2(C3 H7 N O)'
_chemical_formula_sum            'C40 H48 N8 Ni2 O4 S8 Zn'
_chemical_formula_weight         1144.13
_chemical_melting_point          ?
_chemical_name_common            '[Zn(Ni(pedt)2)2(dmf)].2dmf'
_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                 107.269(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.350(2)
_cell_length_b                   22.346(2)
_cell_length_c                   15.4658(17)
_cell_measurement_temperature    150(2)
_cell_volume                     5065.8(10)
_computing_cell_refinement       'SAINT Ver. 7.60A  (Bruker-AXS, 2009)'
_computing_data_collection       'APEX2 Ver. 2009.3-0 (Bruker-AXS, 2009)'
_computing_data_reduction        'SAINT Ver. 7.60A'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker-Nonius FR591 Kappa APEX II'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0426
_diffrn_reflns_av_sigmaI/netI    0.0190
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            143043
_diffrn_reflns_theta_full        35.15
_diffrn_reflns_theta_max         35.14
_diffrn_reflns_theta_min         1.66
_exptl_absorpt_coefficient_mu    1.582
_exptl_absorpt_correction_T_max  0.6932
_exptl_absorpt_correction_T_min  0.3643
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2008/1 (Sheldrick, 2008)'
_exptl_crystal_colour            'dark purple'
_exptl_crystal_density_diffrn    1.500
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2360
_exptl_crystal_recrystallization_method 'Direct from synthesis'
_exptl_crystal_size_max          0.80
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.25
_refine_diff_density_max         1.315
_refine_diff_density_min         -0.599
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.134
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     340
_refine_ls_number_reflns         11255
_refine_ls_number_restraints     185
_refine_ls_restrained_S_all      1.151
_refine_ls_R_factor_all          0.0533
_refine_ls_R_factor_gt           0.0355
_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^)+(0.0402P)^2^+8.6728P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0884
_refine_ls_wR_factor_ref         0.1034
_reflns_number_gt                8975
_reflns_number_total             11255
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4cc05438e2.cif
_cod_data_source_block           cjk13tf20a
_cod_depositor_comments
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The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 2827 2014-09-09 07:05:25Z andrius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7115787