Bis(methyl)(thia/selena)salen Ag(i) complexes: counter-ion induced structural diversity
Asatkar, Ashish K.; Panda, Snigdha; Zade, Sanjio S.; CrystEngComm 17 (2015) 1856–; doi:10.1039/C4CE02377C

data_7219283
_publ_section_title
;
 Bis(methyl)(thia/selena)salen Ag(i) complexes: counter-ion induced
 structural diversity
;
_journal_issue                   8
_journal_name_full               CrystEngComm
_journal_page_first              1856
_journal_paper_doi               10.1039/C4CE02377C
_journal_volume                  17
_journal_year                    2015
_chemical_formula_moiety         'C36 H40 Ag2 N4 Se4, 2(F6 P)'
_chemical_formula_sum            'C36 H40 Ag2 F12 N4 P2 Se4'
_chemical_formula_weight         1350.24
_chemical_name_systematic
;
 ? 
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_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     iterative
_atom_sites_solution_secondary   difmap
_audit_creation_date             2014-05-20
_audit_creation_method
;
  Olex2 1.2-ac2
  (compiled 2012.03.27 svn.r2268, GUI svn.r4156)
;
_audit_update_record
;
2014-08-24 deposited with the CCDC.
2015-01-09 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 98.0482(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.51314(10)
_cell_length_b                   22.6458(3)
_cell_length_c                   22.5566(3)
_cell_measurement_reflns_used    6732
_cell_measurement_temperature    100
_cell_measurement_theta_max      22.7800
_cell_measurement_theta_min      3.4930
_cell_volume                     4305.79(10)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
SHELXL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    'J. Appl. Cryst. (2007) 40, 786-790'
_diffrn_ambient_temperature      100
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 15.9160
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.9946
_diffrn_measured_fraction_theta_max 0.9946
_diffrn_measurement_details
;
  1 omega  -15.00   22.00   1.0000    8.1000
omega____ theta____ kappa____ phi______ frames
    -       -2.9934  -38.0000   60.0000 37

  2 omega    4.00   68.00   1.0000    8.1000
omega____ theta____ kappa____ phi______ frames
    -        4.8684   38.0000  -60.0000 64

  3 omega    4.00   70.00   1.0000    8.1000
omega____ theta____ kappa____ phi______ frames
    -        4.8684   57.0000    0.0000 66

  4 omega    4.00   48.00   1.0000    8.1000
omega____ theta____ kappa____ phi______ frames
    -        4.8684   57.0000  120.0000 44
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0069065000
_diffrn_orient_matrix_UB_12      -0.0308964000
_diffrn_orient_matrix_UB_13      -0.0048980000
_diffrn_orient_matrix_UB_21      -0.0213295000
_diffrn_orient_matrix_UB_22      0.0050185000
_diffrn_orient_matrix_UB_23      -0.0311183000
_diffrn_orient_matrix_UB_31      0.0810962000
_diffrn_orient_matrix_UB_32      -0.0013123000
_diffrn_orient_matrix_UB_33      -0.0039935000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0293
_diffrn_reflns_av_unetI/netI     0.0334
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            12766
_diffrn_reflns_theta_full        23.05
_diffrn_reflns_theta_max         23.05
_diffrn_reflns_theta_min         2.96
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    4.451
_exptl_absorpt_correction_T_max  0.670
_exptl_absorpt_correction_T_min  0.561
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.083
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2608
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.347
_refine_diff_density_min         -0.394
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.671
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     545
_refine_ls_number_reflns         6030
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.671
_refine_ls_R_factor_all          0.0258
_refine_ls_R_factor_gt           0.0214
_refine_ls_shift/su_max          0.064
_refine_ls_shift/su_mean         0.008
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0336P)^2^+30.6666P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0491
_refine_ls_wR_factor_ref         0.0534
_reflns_number_gt                4046
_reflns_number_total             6030
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ce02377c2.cif
_cod_data_source_block           added_by_encifer
_cod_depositor_comments
'Adding full bibliography for 7219279--7219283.cif.'
_cod_database_code               7219283
_chemical_oxdiff_formula         C36H40Ag2F12N4P2Se4
_reflns_odcompleteness_completeness 99.46
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     18.81