Redox addressable ligands in copper(i) coordination chemistry: thione and oligosulfide-bridged 6-methyl-2,2′-bipyridines
Constable, Edwin C.; Housecroft, Catherine E.; Neuburger, Markus; Price, Jason R.; Zampese, Jennifer A.; CrystEngComm 12 (2010) 2928–; doi:10.1039/c002827d

data_7212624
_publ_section_title
;
 Redox addressable ligands in copper(i) coordination chemistry: thione and
 oligosulfide-bridged 6-methyl-2,2&#x2032;-bipyridines
;
_journal_issue                   10
_journal_name_full               CrystEngComm
_journal_page_first              2928
_journal_paper_doi               10.1039/c002827d
_journal_volume                  12
_journal_year                    2010
_chemical_formula_moiety         'C11 H10 N2 S1'
_chemical_formula_sum            'C11 H10 N2 S'
_chemical_formula_weight         202.28
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             10-01-20
_audit_creation_method           CRYSTALS_ver_12.86
_cell_angle_alpha                90
_cell_angle_beta                 107.011(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.7126(8)
_cell_length_b                   13.4955(10)
_cell_length_c                   7.1375(6)
_cell_measurement_reflns_used    4403
_cell_measurement_temperature    173
_cell_measurement_theta_max      27
_cell_measurement_theta_min      1
_cell_volume                     986.74(13)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1997-2001).'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      173
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'Nonius KappaCCD'
_diffrn_measurement_device_type  Area
_diffrn_measurement_method       '\f & \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.069
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            8599
_diffrn_reflns_theta_full        27.634
_diffrn_reflns_theta_max         27.634
_diffrn_reflns_theta_min         1.988
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.285
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.98
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.362
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             424
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.98
_refine_diff_density_min         -0.99
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.8362
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     128
_refine_ls_number_reflns         1247
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1430
_refine_ls_R_factor_gt           0.1118
_refine_ls_shift/su_max          0.000031
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982)
[weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)]
where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax
Method = Robust Weighting (Prince, 1982)
W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^
A~i~ are:
2.90 1.50 2.11
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0992
_refine_ls_wR_factor_gt          0.0915
_refine_ls_wR_factor_ref         0.0899
_reflns_limit_h_max              13
_reflns_limit_h_min              0
_reflns_limit_k_max              17
_reflns_limit_k_min              0
_reflns_limit_l_max              8
_reflns_limit_l_min              -9
_reflns_number_gt                1410
_reflns_number_total             2288
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   3.19
_oxford_diffrn_Wilson_scale      2.60
_oxford_refine_ls_r_factor_ref   0.1071
_oxford_refine_ls_scale          0.693(6)
_oxford_reflns_number_all        2275
_oxford_reflns_threshold_expression_ref I>3.0\s(I)
_oxford_structure_analysis_title '4171010 jp5_173k'
_cod_data_source_file            c002827d.txt
_cod_data_source_block           jp5
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C11 H10 N2 S1'
_cod_database_code               7212624