A copper(i)-catalysed template synthesis of aryl-arsonium and -stibonium systems. Solvatochromic tetraaryl-arsonium and -stibonium iminophenolate betaines
Allen, David W.; Mifflin, Joanne P.; Hursthouse, Michael B.; Coles, Simon; Hibbs, David E.; Malik, K. M. Abdul; Journal of Materials Chemistry 10 (2000) 457–; doi:10.1039/a907699i

data_7203910
_publ_section_title
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 A copper(i)-catalysed template synthesis of aryl-arsonium and
 -stibonium systems. Solvatochromic tetraaryl-arsonium and -stibonium
 iminophenolate betaines
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_journal_issue                   2
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              457
_journal_paper_doi               10.1039/a907699i
_journal_volume                  10
_journal_year                    2000
_chemical_formula_moiety         '(C32H27AsNO)+, I(-)'
_chemical_formula_sum            'C32 H27 As I N O'
_chemical_formula_weight         643.37
_chemical_melting_point          186
_chemical_name_systematic
;
N-[(2-Triphenylarsoniobenzylidene)]-1-amino-4-methoxybenzene iodide
;
_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
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-93
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.337(2)
_cell_length_b                   15.2970(13)
_cell_length_c                   17.3890(6)
_cell_measurement_reflns_used    250
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.04
_cell_measurement_theta_min      1.77
_cell_volume                     2749.6(6)
_computing_cell_refinement       'REFINE in MADNES'
_computing_data_collection       'MADNES (Enraf-Nonius, 1989)'
_computing_data_reduction        'ABSMAD (Karaulov, 1991)'
_computing_molecular_graphics    ORTEP-3
_computing_publication_material  SHELXL-93
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measurement_device       'FAST area detector diffractometer'
_diffrn_measurement_method       'Darr, Drake, Hursthouse & malik, 1993)'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rotating anode generator'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0880
_diffrn_reflns_av_sigmaI/netI    0.1072
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            10794
_diffrn_reflns_theta_max         25.04
_diffrn_reflns_theta_min         1.77
_exptl_absorpt_coefficient_mu    2.384
_exptl_absorpt_correction_T_max  0.998
_exptl_absorpt_correction_T_min  0.865
_exptl_absorpt_correction_type   'DIFFABS (Walker & Stuart, 1983)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.554
_exptl_crystal_description       prism
_exptl_crystal_F_000             1280
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.469
_refine_diff_density_min         -0.503
_refine_diff_density_rms         0.109
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.04(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.881
_refine_ls_goodness_of_fit_obs   0.947
_refine_ls_hydrogen_treatment    'calculated positions (riding model)'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     326
_refine_ls_number_reflns         4165
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.881
_refine_ls_restrained_S_obs      0.947
_refine_ls_R_factor_all          0.0391
_refine_ls_R_factor_obs          0.0326
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0207P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0766
_refine_ls_wR_factor_obs         0.0754
_reflns_number_observed          3541
_reflns_number_total             4165
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            a907699i.txt
_cod_data_source_block           MALIK.CIF
_cod_depositor_comments
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The following automatic conversions were performed:

'_symmetry_cell_setting' tag value 'Orthorhomboc' was replaced with
'orthorhombic' value as specified in the replacement file
'/home/robertas/cod-tools/perl-scripts/inputs/replacement_values.lst'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0207P)^2^+0.0000P] 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^)+(0.0207P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_original_cell_volume        2749.6(5)
_cod_original_sg_symbol_H-M      P2(1)2(1)2(1)
_cod_database_code               7203910