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_7203960
_publ_section_title
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 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
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_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_formula_sum            'C88 H88 N8 Ni3 O9'
_chemical_formula_weight         1577.79
_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
_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            4
_cell_length_a                   12.9998(10)
_cell_length_b                   16.1021(16)
_cell_length_c                   36.377(3)
_cell_measurement_reflns_used    28880
_cell_measurement_temperature    180
_cell_measurement_theta_max      20.99
_cell_measurement_theta_min      1.66
_cell_volume                     7614.582
_computing_cell_refinement       ipds-stoe
_computing_data_collection       ipds-stoe
_computing_data_reduction        ipds-stoe
_computing_molecular_graphics    cameron
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      180
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'stoe ipds'
_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  0.1229
_diffrn_reflns_av_sigmaI/netI    0.0884
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            28880
_diffrn_reflns_theta_full        20.99
_diffrn_reflns_theta_max         20.99
_diffrn_reflns_theta_min         1.66
_exptl_absorpt_coefficient_mu    0.800
_exptl_crystal_colour            'dark yellow'
_exptl_crystal_density_diffrn    1.376
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       'elongated plate'
_exptl_crystal_F_000             3312
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.034
_refine_diff_density_min         -0.436
_refine_diff_density_rms         0.083
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.01(3)
_refine_ls_extinction_coef       0.0029(4)
_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   1.025
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     974
_refine_ls_number_reflns         8073
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.1035
_refine_ls_R_factor_gt           0.0776
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.017
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1329P)^2^+5.4227P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1862
_refine_ls_wR_factor_ref         0.2080
_reflns_number_gt                5977
_reflns_number_total             8073
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            a910244m.txt
_cod_data_source_block           fatri
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1329P)^2^+5.4227P] 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^)+(0.1329P)^2^+5.4227P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_original_cell_volume        7614.7(11)
_cod_database_code               7203960