Syntheses, Crystal Structures, and NLO Properties of New Chiral Inorganic Chromophores for Second-Harmonic Generation
Géraldine Lenoble; Pascal G. Lacroix; Jean-Claude Daran; Santo Di Bella; Keitaro Nakatani; Inorganic Chemistry 37 (1998) 2158–2165; doi:10.1021/ic970481w

data_4322762
_publ_contact_author
;
Jean-Claude Daran
Laboratoire de Chimie de Coordination
UPR-CNRS 8241
205, route de Narbonne
31077 Toulouse cedex, France
;
_publ_contact_author_email       ' daran@lcc-toulouse.fr '
_publ_contact_author_fax         ' (33) 5 61 55 30 03 '
_publ_contact_author_phone       ' (33) 5 61 33 31 74 '
_publ_section_title
;
 Syntheses, Crystal Structures, and NLO Properties of New Chiral Inorganic
 Chromophores for Second-Harmonic Generation
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2158
_journal_page_last               2165
_journal_paper_doi               10.1021/ic970481w
_journal_volume                  37
_journal_year                    1998
_chemical_compound_source        'synthetic route'
_chemical_formula_moiety         ' C28 H40 O2 N4 '
_chemical_formula_sum            'C28 H40 N4 O2'
_chemical_formula_weight         464.65
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'I 2y'
_symmetry_space_group_name_H-M   'I 1 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_cell_angle_alpha                90.00
_cell_angle_beta                 95.922(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.487(2)
_cell_length_b                   8.1988(6)
_cell_length_c                   20.958(3)
_cell_measurement_reflns_used    5000
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      24.0
_cell_measurement_theta_min      1.9
_cell_volume                     2646.9(5)
_computing_cell_refinement       'IPDS software (Stoe, 1996)'
_computing_data_collection       'IPDS software (Stoe, 1996)'
_computing_data_reduction        'XRED (Stoe, 1.08, 1996)'
_diffrn_ambient_temperature      180(2)
_diffrn_measurement_device       'IPDS Stoe '
_diffrn_measurement_method       \f
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.036
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            9015
_diffrn_reflns_theta_max         24.02
_diffrn_reflns_theta_min         1.95
_diffrn_standards_decay_%        negligible
_exptl_absorpt_coefficient_mu    0.069
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            ' straw yellow '
_exptl_crystal_density_diffrn    1.166
_exptl_crystal_density_meas      ?
_exptl_crystal_description       ' flat box '
_exptl_crystal_F_000             1008.16
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.23
_refine_diff_density_max         1.03
_refine_diff_density_min         -0.30
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   ' not reliable '
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_obs   1.1000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     315
_refine_ls_number_reflns         3286
_refine_ls_R_factor_obs          0.0438
_refine_ls_shift/esd_max         0.11
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
; Robust-resistant weighting scheme (Prince E, 1982): 
 w=y[1-(\DF/6\s(Fo^2^)]^2^' where y=1/\SArTr(x) with 3 coefficients 
 Ar(2.23, -0.082, 1.75) for the Chebyshev polynomial ArTr(x) where x was
 Fc/Fc(max).
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0490
_reflns_number_observed          3286
_reflns_number_total             4082
_reflns_observed_criterion       >2.00\s(I)
_cod_data_source_file            ic970481w_2.cif
_cod_data_source_block           (H2L)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value ' not measured ' 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'.

Automatic conversion script
Id: cif_fix_values 6452 2018-10-05 10:23:21Z andrius 
;
_cod_original_cell_volume        2647.0(5)
_cod_original_sg_symbol_H-M      'I 1 2 1 '
_cod_original_formula_sum        ' C28 H40 O2 N4 '
_cod_database_code               4322762