Cu(I) and Cu(II) complexes of a pyridine-based pincer ligand
Vedernikov, Andrei N.; Wu, Peng; Huffman, John C.; Caulton, Kenneth G.; Inorganica Chimica Acta 330 (2002) 103–110; doi:10.1016/S0020-1693(01)00825-8

data_5000290
_publ_section_title
;
 Cu(I) and Cu(II) complexes of a pyridine-based pincer ligand
;
_journal_issue                   1
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              103
_journal_page_last               110
_journal_paper_doi               10.1016/S0020-1693(01)00825-8
_journal_volume                  330
_journal_year                    2002
_chemical_formula_sum            'C16 H29 Cl4 Cu N3'
_chemical_formula_weight         454.756
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 110.5571
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.7713(3)
_cell_length_b                   16.2507(4)
_cell_length_c                   13.1398(3)
_cell_measurement_reflns_used    6573
_cell_measurement_temperature    118(2)
_cell_measurement_theta_max      28.43
_cell_measurement_theta_min      2.46
_cell_volume                     2153.55(10)
_diffrn_ambient_temperature      118(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   5.15 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  0.056
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            34496
_diffrn_reflns_theta_full        30.0358
_diffrn_reflns_theta_max         30.0358
_diffrn_reflns_theta_min         2.07619
_diffrn_standards_decay_%        0.0
_diffrn_standards_interval_time  179
_diffrn_standards_number         6574
_exptl_absorpt_coefficient_mu    1.5138
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.875648
_exptl_absorpt_correction_type   semi-empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.446
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'irregular fragment'
_exptl_crystal_F_000             940
_exptl_crystal_size_max          .35
_exptl_crystal_size_mid          .28
_exptl_crystal_size_min          .25
_refine_diff_density_max         0.59
_refine_diff_density_min         -0.26
_refine_ls_abs_structure_details none
_refine_ls_abs_structure_Flack   ?
_refine_ls_extinction_coef       -0.00000003(2)
_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   0.5553
_refine_ls_hydrogen_treatment    ?
_refine_ls_matrix_type           full
_refine_ls_number_parameters     340
_refine_ls_number_reflns         3558
_refine_ls_R_factor_gt           0.0249
_refine_ls_shift/su_max          0.0015
_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         0.0221
_reflns_number_gt                3558
_reflns_number_total             6297
_reflns_threshold_expression     'Fo^2^> 2.33\s(Fo^2^)'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C16 H29 Cl4 Cu1 N3'
_cod_database_code               5000290