Effect of Steric Encumbrance of Tris(3-phenylpyrazolyl)borate on the Structure and Properties of Ternary Copper(II) Complexes Having N,N-Donor Heterocyclic Bases
Shanta Dhar; Pattubala A. N. Reddy; Munirathinam Nethaji; Subramony Mahadevan; Manas K. Saha; Akhil R. Chakravarty; Inorganic Chemistry 41 (2002) 3469–3476; doi:10.1021/ic0201396

data_4318173
_publ_section_title
;
 Effect of Steric Encumbrance of Tris(3-phenylpyrazolyl)borate on the
 Structure and Properties of Ternary Copper(II) Complexes Having N,N-Donor
 Heterocyclic Bases
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3469
_journal_page_last               3476
_journal_paper_doi               10.1021/ic0201396
_journal_volume                  41
_journal_year                    2002
_chemical_formula_sum            'C42 H32 B Cl3 Cu N10 O4'
_chemical_formula_weight         921.48
_chemical_name_common
;
(Dipyridoquinoxaline)(tris(3-phenylpyrazolyl)borate)copper(II) 
perchlorate.methylene chloride
;
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 100.92(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.107(5)
_cell_length_b                   13.219(2)
_cell_length_c                   14.493(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      13.27
_cell_measurement_theta_min      7.81
_cell_volume                     4158.6(18)
_computing_cell_refinement       'CAD4 package '
_computing_data_collection       'CAD4 package '
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics    ortep-3
_computing_publication_material  'Wingx publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'XCAD4 (Harms & Wocadlo, 1995)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Enraf Nonius CAD4'
_diffrn_measurement_method       'omega scan'
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0579
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            3758
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.80
_diffrn_standards_decay_%        <10%
_diffrn_standards_interval_count 400
_diffrn_standards_interval_time  '3600 scans exposure time'
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.774
_exptl_absorpt_correction_T_max  0.9442
_exptl_absorpt_correction_T_min  0.7470
_exptl_absorpt_correction_type   difabs
_exptl_absorpt_process_details   difabs
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.472
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rectangular
_exptl_crystal_F_000             1884
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.373
_refine_diff_density_min         -0.307
_refine_diff_density_rms         0.058
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.007(19)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     553
_refine_ls_number_reflns         3758
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.0752
_refine_ls_R_factor_gt           0.0448
_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^)+(0.0631P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1009
_refine_ls_wR_factor_ref         0.1132
_reflns_number_gt                2646
_reflns_number_total             3758
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0201396_3.cif
_cod_data_source_block           Dipyridoquinoxaline(dpq)_complex(3.CH2Cl2)
_cod_original_cell_volume        4158.7(17)
_cod_database_code               4318173