Coordination complexes of triphenyltin coumarin-3-carboxylate with <i>O</i>-donor ligands: (coumarin-3-carboxylato)triphenyltin‒<i>L</i> (<i>L</i> = ethanol, diphenylcyclopropenone and quinoline <i>N</i>-oxide) and bis[(coumarin-3-carboxylato)triphenyltin]‒<i>L</i> (<i>L</i> = triphenylphosphine oxide and triphenylarsine oxide)
Ng, Seik Weng; Acta Crystallographica Section C 55 (1999) 523–531; doi:10.1107/S0108270198014991

data_2008425
_publ_section_title
;
 Coordination complexes of triphenyltin coumarin-3-carboxylate with
 <i>O</i>-donor ligands: (coumarin-3-carboxylato)triphenyltin--<i>L</i>
 (<i>L</i> = ethanol, diphenylcyclopropenone and quinoline
 <i>N</i>-oxide) and
 bis[(coumarin-3-carboxylato)triphenyltin]--<i>L</i> (<i>L</i> =
 triphenylphosphine oxide and triphenylarsine oxide)
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              523
_journal_page_last               531
_journal_paper_doi               10.1107/S0108270198014991
_journal_volume                  55
_journal_year                    1999
_chemical_formula_moiety         '[Sn2(C6H5)6(C10H5O4)2(C18H15AsO)]'
_chemical_formula_sum            'C74 H55 As O9 Sn2'
_chemical_formula_weight         1400.48
_chemical_name_systematic
;
 Bis[(coumarin-3-carboxylato)triphenyltin]^.^triphenylarsine oxide
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                79.501(9)
_cell_angle_beta                 81.793(7)
_cell_angle_gamma                80.523(6)
_cell_formula_units_Z            2
_cell_length_a                   9.5242(4)
_cell_length_b                   16.219(2)
_cell_length_c                   20.807(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      13.0
_cell_measurement_theta_min      12.0
_cell_volume                     3096.0(5)
_computing_cell_refinement       'CELDIM in CAD-4 VAX/PC'
_computing_data_collection       'CAD-4 VAX/PC (Enraf-Nonius, 1988)'
_computing_data_reduction        'XCAD-4 (Harms, 1997)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w-\q
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0417
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            10851
_diffrn_reflns_theta_full        24.96
_diffrn_reflns_theta_max         24.96
_diffrn_reflns_theta_min         1.00
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.396
_exptl_absorpt_correction_T_max  0.572
_exptl_absorpt_correction_T_min  0.545
_exptl_absorpt_correction_type   '\y scan (North et al., 1968)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.502
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1408
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.424
_refine_diff_density_min         -0.357
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    'H atoms riding; U(H) = 1.5U~eq~(C)'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     667
_refine_ls_number_reflns         10851
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.058
_refine_ls_R_factor_gt           0.041
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0327P)^2^+3.7829P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.093
_reflns_number_gt                8629
_reflns_number_total             10851
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sk1234.cif
_cod_data_source_block           V
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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^)+(0.0327P)^2^+3.7829P] 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^)+(0.0327P)^2^+3.7829P] where P = (Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               2008425