Formation of dinuclear macrocyclic and mononuclear acyclic complexes of a new trinucleating hexaaza triphenolic Schiff base macrocycle: structure and NLO properties
Korupoju, Srinivas R.; Mangayarkarasi, Nagarathinam; Ameerunisha, Sardar; Valente, Edward J.; Zacharias, Panthappally S.; Journal of the Chemical Society, Dalton Transactions  (2000) 2845–; doi:10.1039/b002700f

data_7009684
_publ_section_title
;
 Formation of dinuclear macrocyclic and mononuclear acyclic complexes
 of a new trinucleating hexaaza triphenolic Schiff base macrocycle:
 structure and NLO properties
;
_journal_issue                   16
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              2845
_journal_paper_doi               10.1039/b002700f
_journal_year                    2000
_chemical_formula_sum            'C33 H40 Cl2 N5 Ni2 O11'
_chemical_formula_weight         871.02
_space_group_IT_number           4
_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                 106.33(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.00(3)
_cell_length_b                   19.014(4)
_cell_length_c                   11.518(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_volume                     1892(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_method       'Enraf-Nonius MACH3 '
_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    0.0281
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            3419
_diffrn_reflns_theta_full        24.96
_diffrn_reflns_theta_max         24.96
_diffrn_reflns_theta_min         1.84
_exptl_absorpt_coefficient_mu    1.201
_exptl_crystal_colour            range
_exptl_crystal_density_diffrn    1.529
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cube
_exptl_crystal_F_000             902
_exptl_crystal_size_max          0.80
_exptl_crystal_size_mid          0.48
_exptl_crystal_size_min          0.32
_refine_diff_density_max         0.873
_refine_diff_density_min         -0.490
_refine_diff_density_rms         0.102
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.02(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     477
_refine_ls_number_reflns         3419
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.104
_refine_ls_R_factor_all          0.0694
_refine_ls_R_factor_gt           0.0607
_refine_ls_shift/su_max          1.471
_refine_ls_shift/su_mean         0.295
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1273P)^2^+1.3140P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1703
_refine_ls_wR_factor_ref         0.1831
_reflns_number_gt                2887
_reflns_number_total             3419
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b002700f.txt
_cod_data_source_block           '[Ni2L3](ClO4)2CH3CNCH3OH'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1273P)^2^+1.3140P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.1273P)^2^+1.3140P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               7009684