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_4116165
_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     C19H24NO[MnCr(C2O4)3]
_chemical_formula_sum            'C25 H24 Cr Mn N O13'
_chemical_formula_weight         653.39
_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                 83.810(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.535(1)
_cell_length_b                   15.890(2)
_cell_length_c                   18.229(2)
_cell_measurement_temperature    296(2)
_cell_volume                     2745.8(5)
_computing_cell_refinement       'Kappa CCD ENRAFNONUS software'
_computing_data_collection       'Kappa CCD ENRAFNONUS software'
_computing_data_reduction        'Kappa CCD ENRAFNONUS 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       'Nonius kappaCCD diffractometer'
_diffrn_measurement_method       'area-detector scans'
_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  0.0222
_diffrn_reflns_av_sigmaI/netI    0.0456
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            4261
_diffrn_reflns_theta_max         21.90
_diffrn_reflns_theta_min         1.70
_exptl_absorpt_coefficient_mu    0.924
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            bright_red
_exptl_crystal_density_diffrn    1.581
_exptl_crystal_description       needle
_exptl_crystal_F_000             1336
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.273
_refine_diff_density_min         -0.259
_refine_diff_density_rms         0.050
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.161
_refine_ls_goodness_of_fit_ref   1.216
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     373
_refine_ls_number_reflns         2298
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.321
_refine_ls_restrained_S_obs      1.216
_refine_ls_R_factor_all          0.0670
_refine_ls_R_factor_gt           0.0507
_refine_ls_shift/esd_mean        0.003
_refine_ls_shift/su_max          0.013
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0010P)^2^+9.0101P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1249
_refine_ls_wR_factor_ref         0.1037
_reflns_number_gt                1937
_reflns_number_total             2310
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja0002619_2.cif
_cod_data_source_block           MIPS[MnCr(C2O4)3]
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0010P)^2^+9.0101P] 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^)+(0.0010P)^2^+9.0101P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4116165