Dimorphs of (Ph4P)2[Cd2(SPh)6]: Crystal Packing Analyses and the Interplay of Intermolecular and Intramolecular Energies
Ali, Basem; Dance, Ian; Scudder, Marcia; Craig, Don; Crystal Growth & Design 2 (2002) 601–; doi:10.1021/cg0255422

data_4505824
_publ_section_title
;
 Dimorphs of (Ph4P)2[Cd2(SPh)6]: Crystal Packing Analyses and the
 Interplay of Intermolecular and Intramolecular Energies
;
_journal_issue                   6
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              601
_journal_paper_doi               10.1021/cg0255422
_journal_volume                  2
_journal_year                    2002
_chemical_formula_moiety         '2(C24 H20 P 1+), C36 H30 Cd2 S6 2-'
_chemical_formula_sum            'C84 H70 Cd2 P2 S6'
_chemical_formula_weight         1558.6
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_type_scat_source
'International Tables for X-ray Crystallography, Vol. IV'
_audit_creation_method           'RAELSPUB and manual entry'
_cell_angle_alpha                73.33(3)
_cell_angle_beta                 72.54(3)
_cell_angle_gamma                88.86(2)
_cell_formula_units_Z            1
_cell_length_a                   10.996(4)
_cell_length_b                   12.903(5)
_cell_length_c                   14.276(6)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294
_cell_measurement_theta_max      18
_cell_measurement_theta_min      15
_cell_volume                     1846.1(13)
_diffrn_measurement_device_type  'Nonius CAD-4'
_diffrn_measurement_method       \w--2\q
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.012
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            6843
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        5
_diffrn_standards_interval_time  30min
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    0.822
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.40
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             796.0
_exptl_crystal_size_rad          0.15
_refine_diff_density_max         0.60
_refine_diff_density_min         -0.90
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.30
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     183
_refine_ls_number_reflns         4647
_refine_ls_R_factor_gt           0.034
_refine_ls_shift/su_max          0.014
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F) + 0.0016F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.041
_reflns_number_gt                4647
_reflns_number_total             6470
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            cg0255422_s1.cif
_cod_data_source_block           '[Ph4P]2[Cd2(SPh)6]'
_cod_depositor_comments
;
 Changing the _atom_site_occupancy data item value from '?' to '1'
 for all fully occupied atoms.

 Antanas Vaitkus,
 2017-02-14
;
_cod_original_cell_volume        1846(1)
_cod_database_code               4505824