Crystal Supramolecular Motifs: Columns of Embracing Ph3PMe+ or Ph3PCl+ Cations Controlling Formation of [Cu3X82- (X = Cl, Br)
Susan Lorenzo; Caitlin Horn; Donald Craig; Marcia Scudder; Ian Dance; Inorganic Chemistry 39 (2000) 401–405; doi:10.1021/ic990803r

data_4300100
_publ_section_title
;
Crystal Supramolecular Motifs: Columns of Embracing Ph3PMe+ or
Ph3PCl+ Cations Controlling Formation of [Cu3X82- (X = Cl, Br)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              401
_journal_page_last               405
_journal_paper_doi               10.1021/ic990803r
_journal_volume                  39
_journal_year                    2000
_chemical_formula_moiety         '2(C19 H18 P +1), Cu3 Br8 2-'
_chemical_formula_sum            'C38 H36 Br8 Cu3 P2'
_chemical_formula_weight         1384.5
_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                86.67(3)
_cell_angle_beta                 66.67(3)
_cell_angle_gamma                83.14(3)
_cell_formula_units_Z            1
_cell_length_a                   9.795(4)
_cell_length_b                   10.472(4)
_cell_length_c                   11.392(4)
_cell_measurement_reflns_used    10
_cell_measurement_temperature    294
_cell_measurement_theta_max      15
_cell_measurement_theta_min      14
_cell_volume                     1065.2(7)
_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  0.021
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            3974
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  30min
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    9.022
_exptl_absorpt_correction_T_max  0.45
_exptl_absorpt_correction_T_min  0.20
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   '(DeMeulenaer & Tompa, 1965)'
_exptl_crystal_density_diffrn    2.16
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             661.0
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.90
_refine_diff_density_min         -0.95
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.41
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     130
_refine_ls_number_reflns         3058
_refine_ls_R_factor_gt           0.026
_refine_ls_shift/su_max          0.012
_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         0.036
_reflns_number_gt                3058
_reflns_number_total             3731
_reflns_threshold_expression     I>3\s(I)
_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        1065.2(8)
_cod_database_code               4300100