A charge density study of an intramolecular charge-transfer quinoid compound with strong NLO properties
Srinivasa Gopalan, R.; Kulkarni, Giridhar U.; Ravi, M.; Rao, C. N. R.; New Journal of Chemistry 25 (2001) 1108–; doi:10.1039/b103117c

data_7052471
_publ_section_title
;
 A charge density study of an intramolecular charge-transfer quinoid
 compound with strong NLO properties
;
_journal_issue                   9
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1108
_journal_paper_doi               10.1039/b103117c
_journal_volume                  25
_journal_year                    2001
_chemical_formula_sum            'C22 H28 N4 O2'
_chemical_formula_weight         380.48
_chemical_name_systematic
;
7,7-di(S(+)-2-(methoxy)pyrrolidino)-8,8-dicyanoquinodimethane
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                 102.9680(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.2675(3)
_cell_length_b                   8.1573(3)
_cell_length_c                   13.8649(5)
_cell_measurement_reflns_used    45
_cell_measurement_temperature    130(1)
_cell_volume                     1021.42(6)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      130(1)
_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  0.0462
_diffrn_reflns_av_sigmaI/netI    0.1166
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            21515
_diffrn_reflns_theta_max         49.30
_diffrn_reflns_theta_min         1.51
_exptl_absorpt_coefficient_mu    0.081
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.237
_exptl_crystal_F_000             408
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.672
_refine_diff_density_min         -0.466
_refine_diff_density_rms         0.100
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.96(153)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.632
_refine_ls_goodness_of_fit_obs   1.835
_refine_ls_hydrogen_treatment    located
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         16438
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.636
_refine_ls_restrained_S_obs      1.835
_refine_ls_R_factor_all          0.2382
_refine_ls_R_factor_obs          0.1383
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0200P)^2^+0.3000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2175
_refine_ls_wR_factor_obs         0.1803
_reflns_number_observed          9001
_reflns_number_total             16454
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b103117c.txt
_cod_data_source_block           unique
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0200P)^2^+0.3000P] 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^)+(0.0200P)^2^+0.3000P] 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 2(1)'
_cod_database_code               7052471