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_4300101
_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         'C37 H30 Cl P2 1+, H Cl2 1-'
_chemical_formula_sum            'C37 H31 Cl3 P2'
_chemical_formula_weight         644.0
_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_type_scat_source
'International Tables for X-ray Crystallography, Vol. IV'
_audit_creation_method           'RAELSPUB and manual entry'
_cell_angle_alpha                90
_cell_angle_beta                 120.49(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.655(6)
_cell_length_b                   17.009(4)
_cell_length_c                   16.145(8)
_cell_measurement_reflns_used    10
_cell_measurement_temperature    294
_cell_measurement_theta_max      11
_cell_measurement_theta_min      10
_cell_volume                     3231(2)
_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  0.015
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5890
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        31
_diffrn_standards_interval_time  30min
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    0.406
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.32
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1336.0
_exptl_crystal_size_rad          0.15
_refine_diff_density_max         0.89
_refine_diff_density_min         -0.75
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.13
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     168
_refine_ls_number_reflns         3326
_refine_ls_R_factor_gt           0.058
_refine_ls_shift/su_max          0.004
_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         0.077
_reflns_number_gt                3326
_reflns_number_total             5673
_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_sg_symbol_H-M      'P 21/c'
_cod_database_code               4300101