Structure and NLO Properties of Layered Bimetallic Oxalato-Bridged Ferromagnetic Networks Containing Stilbazolium-Shaped Chromophores
S. Bénard; P. Yu; J. P. Audière; E. Rivière; R. Clément; J. Guilhem; L. Tchertanov; K. Nakatani; Journal of the American Chemical Society 122 (2000) 9444–9454; doi:10.1021/ja0002619

data_4116164
_publ_section_title
;
 Structure and NLO Properties of Layered Bimetallic Oxalato-Bridged
 Ferromagnetic Networks Containing Stilbazolium-Shaped Chromophores
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              9444
_journal_page_last               9454
_journal_paper_doi               10.1021/ja0002619
_journal_volume                  122
_journal_year                    2000
_chemical_formula_structural     C18H23N2[MnCr(C2O4)3]CH3CN
_chemical_formula_sum            'C26 H21 Cr Mn N3 O12'
_chemical_formula_weight         674.40
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 76.510(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.5274(2)
_cell_length_b                   15.7802(4)
_cell_length_c                   20.4054(4)
_cell_measurement_temperature    296(2)
_cell_volume                     2983.20(11)
_computing_cell_refinement       'Kappa CCD ENRAF NONIUS software'
_computing_data_collection       'Kappa CCD ENRAF NONIUS software'
_computing_data_reduction        'Kappa CCD ENRAF NONIUS software'
_computing_molecular_graphics    'ORTEPII, Johnson'
_computing_publication_material  ACTA
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measurement_device       'ENRAF NONIUS CCD'
_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  0.0227
_diffrn_reflns_av_sigmaI/netI    0.0288
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            10348
_diffrn_reflns_theta_max         25.08
_diffrn_reflns_theta_min         2.20
_exptl_absorpt_coefficient_mu    0.853
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.502
_exptl_crystal_description       block-shaped
_exptl_crystal_F_000             1372
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.275
_refine_diff_density_min         -0.324
_refine_diff_density_rms         0.050
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.122
_refine_ls_goodness_of_fit_ref   1.169
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     473
_refine_ls_number_reflns         5280
_refine_ls_number_restraints     49
_refine_ls_restrained_S_all      1.155
_refine_ls_restrained_S_obs      1.166
_refine_ls_R_factor_all          0.0673
_refine_ls_R_factor_gt           0.0498
_refine_ls_shift/esd_mean        0.018
_refine_ls_shift/su_max          0.361
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0369P)^2^+3.4051P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1243
_refine_ls_wR_factor_ref         0.1108
_reflns_number_gt                4209
_reflns_number_total             5287
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja0002619_1.cif
_cod_data_source_block           JA0002619-15-23,DAPS[MnCr(C2O4)3]CH3CN
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0369P)^2^+3.4051P] 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^)+(0.0369P)^2^+3.4051P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2983.2(1)
_cod_database_code               4116164