Charge-density analysis of the ground state of a photochromic 1,10-phenanthroline zinc(II) bis(thiolate) complex
Scheins, Stephan; Zheng, Shao-Liang; Benedict, Jason B.; Coppens, Philip; Acta Crystallographica Section B 66 (2010) 366–372; doi:10.1107/S0108768110009687

data_2104766
_publ_section_title
;
 Charge-density analysis of the ground state of a photochromic
 1,10-phenanthroline zinc(II) bis(thiolate) complex
;
_journal_coeditor_code           PI5004
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              366
_journal_page_last               372
_journal_paper_doi               10.1107/S0108768110009687
_journal_volume                  66
_journal_year                    2010
_chemical_formula_moiety         'C26 H22 N2 S2 Zn'
_chemical_formula_sum            'C26 H22 N2 S2 Zn'
_chemical_formula_weight         491.99
_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-97
_cell_angle_alpha                90.00
_cell_angle_beta                 107.9240(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.9280(4)
_cell_length_b                   19.9226(8)
_cell_length_c                   12.0100(5)
_cell_measurement_reflns_used    9906
_cell_measurement_temperature    90(1)
_cell_measurement_theta_max      52.104
_cell_measurement_theta_min      27.647
_cell_volume                     2260.18(16)
_computing_data_reduction        'SORTAV Blessing 1997'
_computing_molecular_graphics    'Volkov et al, (2006)'
_computing_publication_material  'Volkov et al, (2006)'
_computing_structure_refinement  'Volkov et al, (2006)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      90(1)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type
;
Bruker SMART Apex II CCD Detector
;
_diffrn_measurement_method       \f
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0504
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       44
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            293231
_diffrn_reflns_theta_full        52.32
_diffrn_reflns_theta_max         52.32
_diffrn_reflns_theta_min         2.04
_exptl_absorpt_coefficient_mu    1.286
_exptl_absorpt_correction_T_max  0.781
_exptl_absorpt_correction_T_min  0.754
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   spherical
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.446
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       sphere
_exptl_crystal_F_000             1016
_exptl_crystal_size_rad          0.15
_refine_diff_density_max         0.302
_refine_diff_density_min         -0.357
_refine_diff_density_rms         0.039
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.917
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     837
_refine_ls_number_reflns         21306
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.917
_refine_ls_R_factor_all          0.026
_refine_ls_R_factor_gt           0.014
_refine_ls_R_Fsqd_factor         0.019
_refine_ls_shift/su_max          0.00003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
     calc w=1/[\s^2^(Fo^2^)+(0.0379P)^2^+0.1410P] where P=(Fo^2^+2Fc^2^)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.017
_reflns_number_gt                21306
_reflns_number_total             26207
_reflns_threshold_expression     >3sigma(I)
_cod_data_source_file            pi5004.cif
_cod_data_source_block           ZnSMe
_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 
;
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               2104766
_cod_database_fobs_code          2104766
_atom_site_anharm_details
;
The atomic anharmonic pdf is approximated by a Gram-Charlier expansion
about the harmonic pdf, according to the expression :

      P(u) = (1 + Cijk*Hijk/3! + Dijkl*Hijkl/4!)*P(0)

The coefficients Cijk and Dijkl are refined in the least squares procedure.
The reported coefficients Cijk are multiplied by 1000 and Dijkl by 10000.
;