Coordination Chemistry of Tripyridinedimethane
Andrei N. Vedernikov; John C. Huffman; Kenneth G. Caulton; Inorganic Chemistry 41 (2002) 6244–6248; doi:10.1021/ic025708o

data_4318938
_publ_section_title
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 Coordination Chemistry of Tripyridinedimethane
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6244
_journal_page_last               6248
_journal_paper_doi               10.1021/ic025708o
_journal_volume                  41
_journal_year                    2002
_chemical_formula_sum            'C18 H17 Cl4 Cu N3'
_chemical_formula_weight         480.71
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method
'minor manual editing of SDT2CIF v. 1.2 BETA  output'
_cell_angle_alpha                67.2370(12)
_cell_angle_beta                 78.4198(12)
_cell_angle_gamma                75.6248(12)
_cell_formula_units_Z            2
_cell_length_a                   8.4172(5)
_cell_length_b                   10.8024(6)
_cell_length_c                   12.0266(7)
_cell_measurement_reflns_used    4410
_cell_measurement_temperature    111(2)
_cell_measurement_theta_max      27.55
_cell_measurement_theta_min      2.51
_cell_volume                     970.06(10)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        'SAINT (Bruker, 1999), XTEL (local package)'
_computing_molecular_graphics    'XTEL, local package'
_computing_publication_material  'XTEL, local package'
_computing_structure_refinement  'XTEL, local package'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      111(2)
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 44.52
_diffrn_detector_type            'Bruker SMART 6000'
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_details
'   0.30 degree frames measured for  30.16 seconds each'
_diffrn_measurement_device       'three-circle goniometer with fixed chi'
_diffrn_measurement_device_type  'Bruker Platform goniometer'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.042
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            13626
_diffrn_reflns_theta_full        30.0119
_diffrn_reflns_theta_max         30.0119
_diffrn_reflns_theta_min         2.24038
_diffrn_standards_decay_%        0.
_diffrn_standards_interval_time  789
_diffrn_standards_number         4411
_exptl_absorpt_coefficient_mu    1.6838
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.646
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             486
_exptl_crystal_size_max          .30
_exptl_crystal_size_mid          .25
_exptl_crystal_size_min          .12
_refine_diff_density_max         0.54
_refine_diff_density_min         -0.47
_refine_ls_abs_structure_details none
_refine_ls_extinction_coef       -0.00000071(7)
_refine_ls_extinction_expression
;                                                                               
Larson, A. C. (1967).  Acta Cryst. 23, p. 664.  Eq. (3)                         
;
_refine_ls_extinction_method     Zachariasen
_refine_ls_goodness_of_fit_ref   0.8802
_refine_ls_matrix_type           full
_refine_ls_number_parameters     304
_refine_ls_number_reflns         4294
_refine_ls_R_factor_gt           0.0285
_refine_ls_shift/su_max          0.0207
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w^-1^=\s^2^(F)+(.07F)^2^
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0311
_reflns_number_gt                4294
_reflns_number_total             5656
_reflns_threshold_expression     'Fo^2^> 2.33\s(Fo^2^)'
_cod_data_source_file            ic025708o_s2.cif
_cod_data_source_block           MSC01051
_cod_original_formula_sum        'C18 H17 Cl4 Cu1 N3'
_cod_database_code               4318938