New Thiadiazole Dioxide Bridging Ligand with a Stable Radical Form for the Construction of Magnetic Coordination Chains
Pinkowicz, Dawid; Li, Zhanyong; Pietrzyk, Piotr; Rams, Michał; Crystal Growth & Design 14 (2014) 4878–; doi:10.1021/cg500906w

data_4511791
_publ_section_title
;
 New Thiadiazole Dioxide Bridging Ligand with a Stable Radical Form for
 the Construction of Magnetic Coordination Chains
;
_journal_issue                   10
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              4878
_journal_paper_doi               10.1021/cg500906w
_journal_volume                  14
_journal_year                    2014
_chemical_formula_sum            'C14 H6 Cl2 Cu N5 O2 S'
_chemical_formula_weight         442.74
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   riding
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                76.996(12)
_cell_angle_beta                 89.811(14)
_cell_angle_gamma                63.693(9)
_cell_formula_units_Z            2
_cell_length_a                   7.9661(3)
_cell_length_b                   8.33650(10)
_cell_length_c                   14.9320(10)
_cell_measurement_reflns_used    1987
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.7228
_cell_measurement_theta_min      3.0545
_cell_volume                     860.83(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.959
_diffrn_measured_fraction_theta_max 0.959
_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  0.0438
_diffrn_reflns_av_sigmaI/netI    0.1152
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            6023
_diffrn_reflns_theta_full        25.76
_diffrn_reflns_theta_max         25.76
_diffrn_reflns_theta_min         4.23
_exptl_absorpt_coefficient_mu    1.718
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7395
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   REQUAB
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.708
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             430
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.205
_refine_diff_density_min         -0.584
_refine_diff_density_rms         0.180
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.899
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     229
_refine_ls_number_reflns         3167
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.899
_refine_ls_R_factor_all          0.1141
_refine_ls_R_factor_gt           0.0688
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1151P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1784
_refine_ls_wR_factor_ref         0.2061
_reflns_number_gt                1524
_reflns_number_total             3167
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            cg500906w_si_002.cif
_cod_data_source_block           CuL
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/saulius/struct/COD-crude-data--automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 4511791--4511794.cif.
;
_cod_original_cell_volume        860.83(7)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4511791