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_4322761
_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 H38 Mn1 Cl1 O2 N4 '
_chemical_formula_sum            'C28 H38 Cl Mn N4 O2'
_chemical_formula_weight         553.02
_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
_cell_angle_alpha                90.000(1)
_cell_angle_beta                 90.000(1)
_cell_angle_gamma                90.000(1)
_cell_formula_units_Z            4.00
_cell_length_a                   7.233(1)
_cell_length_b                   15.159(2)
_cell_length_c                   25.591(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12
_cell_measurement_theta_min      11
_cell_volume                     2805.9(6)
_computing_cell_refinement       'CAD-4 software (Enraf-Nonius, 1989)'
_computing_data_collection       'CAD-4 software (Enraf-Nonius, 1989)'
_computing_data_reduction
;
RC93 (Watkin, D.J., Prout, C.K., Lilley, P.M.deQ., 1994 )
;
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       ' Enraf-nonius CAD4 '
_diffrn_measurement_method       \w2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.052
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2290
_diffrn_reflns_theta_max         23.00
_diffrn_reflns_theta_min         1.5
_diffrn_standards_decay_%        26.90
_diffrn_standards_interval_count 200
_diffrn_standards_interval_time  ' 2 hrs '
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.577
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.87
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details
;
 refined from delta-F ( Walker, N., Stuart, D., DIFABS, (1983)
 Acta Cryst, A39, 158-166)
;
_exptl_crystal_colour            ' darkbrown '
_exptl_crystal_density_diffrn    1.309
_exptl_crystal_density_meas      ?
_exptl_crystal_description       ' flat box '
_exptl_crystal_F_000             1169.85
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.40
_refine_diff_density_min         -0.40
_refine_ls_abs_structure_details
'Flack, H. D. (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.03(6)
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_obs   0.9812
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     177
_refine_ls_number_reflns         1493
_refine_ls_R_factor_obs          0.0462
_refine_ls_shift/esd_max         0.073565
_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(0.952, 0.464, 0.466) for the Chebyshev polynomial ArTr(x) where x was
 Fc/Fc(max).
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0558
_reflns_number_observed          1493
_reflns_number_total             2152
_reflns_observed_criterion       >2.00\s(I)
_cod_data_source_file            ic970481w_1.cif
_cod_data_source_block           (Mn(III)LCl)
_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        2806(1)
_cod_original_sg_symbol_H-M      'P 21 21 21 '
_cod_original_formula_sum        ' C28 H38 Mn1 Cl1 O2 N4 '
_cod_database_code               4322761