Role of α-hydroxycarboxylic acids in the construction of supramolecular assemblies of nickel(ii) complexes with nitrogen donor coligands
Halder, Partha; Chakraborty, Biswarup; Banerjee, Priya Ranjan; Zangrando, Ennio; Paine, Tapan Kanti; CrystEngComm 11 (2009) 2650–; doi:10.1039/b904939h

data_7201094
_publ_section_title
;
 Role of \a-hydroxycarboxylic acids in the construction of
 supramolecular assemblies of nickel(ii) complexes with nitrogen donor
 coligands
;
_journal_issue                   12
_journal_name_full               CrystEngComm
_journal_page_first              2650
_journal_paper_doi               10.1039/b904939h
_journal_volume                  11
_journal_year                    2009
_chemical_formula_moiety         'C29 H31 N4 Ni O3 1+, B C24 H20 1-, 2(C2 H3 N)'
_chemical_formula_sum            'C57 H57 B N6 Ni O3'
_chemical_formula_weight         943.61
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                 107.62(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.615(2)
_cell_length_b                   11.356(2)
_cell_length_c                   17.992(3)
_cell_measurement_temperature    150(2)
_cell_volume                     2456.5(8)
_computing_cell_refinement       'Bruker Apex II'
_computing_data_collection       'APEX2 v2.1-0 (Bruker AXS)'
_computing_data_reduction        'Bruker Apex II'
_computing_molecular_graphics    'Ortep3/windows (Farrugia,1997)'
_computing_publication_material  'Wingx 1.70.00 (Farrugia, 1999)'
_computing_structure_refinement  'SHELX97 (Sheldrick, 1998)'
_computing_structure_solution    'SHELX97 (Sheldrick, 1998)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'Bruker Apex II CCD'
_diffrn_measurement_method       'w/ and f/ 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    0.0466
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            13544
_diffrn_reflns_theta_full        30.70
_diffrn_reflns_theta_max         30.70
_diffrn_reflns_theta_min         1.69
_exptl_absorpt_coefficient_mu    0.446
_exptl_crystal_density_diffrn    1.276
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             996
_refine_diff_density_max         0.454
_refine_diff_density_min         -0.450
_refine_diff_density_rms         0.042
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.013(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     619
_refine_ls_number_reflns         13544
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0399
_refine_ls_R_factor_gt           0.0327
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0336P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0700
_refine_ls_wR_factor_ref         0.0727
_reflns_number_gt                11949
_reflns_number_total             13544
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b904939h.txt
_cod_data_source_block           2
_cod_original_cell_volume        2456.7(7)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7201094