Synthesis, crystal structure and solid state NLO properties of a new chiral bis(salicylaldiminato)nickel(ii) Schiff-base complex in a nearly optimized solid state environment
Averseng, Frédéric; Lacroix, Pascal G.; Malfant, Isabelle; Dahan, Françoise; Nakatani, Keitaro; Journal of Materials Chemistry 10 (2000) 1013–; doi:10.1039/a910244m

data_7203958
_publ_contact_author
;
Pascal G. Lacroix
Laboratoire de chimie de coordination
205, route de Narbonne
31077 Toulouse, France
;
_publ_section_title
;
 Synthesis, crystal structure and solid state NLO properties of a new
 chiral bis(salicylaldiminato)nickel(ii) Schiff-base complex in a
 nearly optimized solid state environment
;
_journal_issue                   4
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              1013
_journal_paper_doi               10.1039/a910244m
_journal_volume                  10
_journal_year                    2000
_chemical_compound_source
;

;
_chemical_formula_moiety         ' C42 H42 O2 N4 '
_chemical_formula_sum            'C42 H42 N4 O2'
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_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             99-03-22
_audit_creation_method           CRYSTALS
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_cell_angle_beta                 90
_cell_angle_gamma                90
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_cell_length_c                   22.148(2)
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_diffrn_ambient_temperature      0
_diffrn_measurement_device       '  stoe-ipds '
_diffrn_measurement_method       2\q/\w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5672
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_diffrn_reflns_theta_min         1.84
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_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.07
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_exptl_crystal_colour            ' orange '
_exptl_crystal_density_diffrn    1.19
_exptl_crystal_density_meas      ?
_exptl_crystal_description       ' diamond '
_exptl_crystal_F_000             1352.23
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.17
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_refine_diff_density_min         -0.61
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_obs   1.1412
_refine_ls_hydrogen_treatment
;
 H atoms placed geometrically after each cycle
;
_refine_ls_matrix_type           full
_refine_ls_number_parameters     434
_refine_ls_number_reflns         2637
_refine_ls_R_factor_obs          0.0913
_refine_ls_shift/esd_max         0.038602
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme
;
 Chebychev polynomial (Carruthers & Watkin, 1979)
;
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_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic ' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_atom_sites_solution_primary' value 'Direct_Methods' was changed to
'direct'.

'_atom_sites_solution_hydrogens' value 'Geometric' was changed to
'geom'.

Automatic conversion script
Id: cif_fix_values 6452 2018-10-05 10:23:21Z andrius 
;
_cod_original_cell_volume        3550.01
_cod_original_sg_symbol_H-M      'P 21 21 21 '
_cod_original_formula_sum        ' C42 H42 O2 N4 '
_cod_database_code               7203958