Thiophene-substituted nickel dithiolene complexes. Precursors for low band gap conjugated metallopolymers
Kean, Christopher L.; Miller, David O.; Pickup, Peter G.; Journal of Materials Chemistry 12 (2002) 2949–; doi:10.1039/b204090e

data_7204438
_publ_section_title
;
 Thiophene-substituted nickel dithiolene complexes. Precursors for low
 band gap conjugated metallopolymers
;
_journal_issue                   10
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              2949
_journal_paper_doi               10.1039/b204090e
_journal_volume                  12
_journal_year                    2002
_chemical_formula_sum            'C32 H36 N Ni S6'
_chemical_formula_weight         685.70
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_audit_creation_date             2001-02-28
_audit_creation_method           'by teXsan for Windows v1.06'
_audit_update_record
;
?
;
_cell_angle_alpha                90
_cell_angle_beta                 106.73(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   28.856(4)
_cell_length_b                   7.518(3)
_cell_length_c                   16.377(5)
_cell_measurement_reflns_used    18
_cell_measurement_temperature    299.2
_cell_measurement_theta_max      13.4
_cell_measurement_theta_min      4.7
_cell_volume                     3402.4(18)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction
'teXsan for Windows version 1.06 (MSC, 1997-1999)'
_computing_publication_material
'teXsan for Windows version 1.06 (MSC, 1997-1999)'
_computing_structure_refinement
'teXsan for Windows version 1.06 (MSC, 1997-1999)'
_computing_structure_solution
;
SIR92 (Altomare, et. al. 1994)
;
_diffrn_ambient_temperature      299.2
_diffrn_measurement_device       'Rigaku AFC6S'
_diffrn_measurement_method       \w-2\q
_diffrn_orient_matrix_UB_11      0.00742
_diffrn_orient_matrix_UB_12      -0.09833
_diffrn_orient_matrix_UB_13      -0.03541
_diffrn_orient_matrix_UB_21      0.03483
_diffrn_orient_matrix_UB_22      0.00444
_diffrn_orient_matrix_UB_23      0.03410
_diffrn_orient_matrix_UB_31      -0.00643
_diffrn_orient_matrix_UB_32      -0.08947
_diffrn_orient_matrix_UB_33      0.04061
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.04010
_diffrn_reflns_av_sigmaI/netI    0.170
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            4316
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         27.56
_diffrn_reflns_theta_min         2.59
_diffrn_standards_decay_%        -0.96
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.961
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.781
_exptl_absorpt_correction_type
;
\y scans (North,Phillips & Matthews, 1968)
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.339
_exptl_crystal_density_meas      ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1436.00
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.97
_refine_diff_density_min         -0.63
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   2.274
_refine_ls_goodness_of_fit_ref   3.310
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     163
_refine_ls_number_reflns         1732
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2242
_refine_ls_R_factor_gt           0.0980
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00004|Fo|^2^]'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.1000
_refine_ls_wR_factor_ref         0.0940
_reflns_number_gt                1732
_reflns_number_total             4233
_reflns_threshold_expression     I>2.00\s(I)
_cod_data_source_file            b204090e.txt
_cod_data_source_block           '_clkb84a'
_cod_original_cell_volume        3402(2)
_cod_original_sg_symbol_H-M      'C 2/c      '
_cod_original_formula_sum        'C32 H36 N Ni S6 '
_cod_database_code               7204438