Mononuclear [(BP)2MX]n+ (M = Cu2+, Co2+, Zn2+; X = OH2, Cl−) complexes with a new biphenyl appended N-bidentate ligand: structural, spectroscopic, solution equilibrium and ligand dynamic studies
Sabiah, Shahulhameed; Varghese, Babu; Murthy, Narasimha N.; Dalton Transactions  (2009) 9770–9780; doi:10.1039/b910519k

data_7002777
_publ_section_title
;
 Mononuclear [(BP)2MX]n+ (M = Cu2+, Co2+, Zn2+; X = OH2, Cl&#x2212;)
 complexes with a new biphenyl appended N-bidentate ligand: structural,
 spectroscopic, solution equilibrium and ligand dynamic studies
;
_journal_coden_ASTM              DTARAF
_journal_issue                   44
_journal_name_full               'Dalton Transactions'
_journal_page_first              9770
_journal_page_last               9780
_journal_paper_doi               10.1039/b910519k
_journal_year                    2009
_chemical_formula_sum            'C40 H37 Cl2 Cu N4 O4.5'
_chemical_formula_weight         780.18
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   9.342(2)
_cell_length_b                   21.1380(19)
_cell_length_c                   37.486(6)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30
_cell_measurement_theta_min      20
_cell_volume                     7402(2)
_computing_cell_refinement       'cad4 programs'
_computing_data_collection       'cad4 programs'
_computing_data_reduction        'XCAD4 (WINGX)'
_computing_molecular_graphics    'ORTEP3 (WINGX)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (WINGX)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CAD4 diffractometer'
_diffrn_measurement_method       '\w-2\t scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0241
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6723
_diffrn_reflns_theta_full        67.97
_diffrn_reflns_theta_max         67.97
_diffrn_reflns_theta_min         2.36
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  3600
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    2.554
_exptl_absorpt_correction_T_max  0.9981
_exptl_absorpt_correction_T_min  0.7470
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details
;
North A.C.T., Phillips D.C. & Mathews F.S. (1968)
Acta. Cryst. A24, 351
Number of psi-scan sets used was 2
Theta correction was applied.
Averaged transmission function was used.
No Fourier smoothing was applied.
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.400
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3232
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.482
_refine_diff_density_min         -0.457
_refine_diff_density_rms         0.070
_refine_ls_extinction_coef       0.00029(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     522
_refine_ls_number_reflns         6723
_refine_ls_number_restraints     31
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0763
_refine_ls_R_factor_gt           0.0539
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0980P)^2^+2.4841P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1449
_refine_ls_wR_factor_ref         0.1624
_reflns_number_gt                4847
_reflns_number_total             6723
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            B910519K.txt
_cod_data_source_block           645339
_cod_original_sg_symbol_H-M      Pbca
_cod_original_formula_sum        'C40 H37 Cl2 Cu N4 O4.50'
_cod_database_code               7002777