1,3,5-Triazine Templated Self-Assembly of a Hexameric Copper(I) Chloride Triphenyl Phosphite Core
Robert D. Pike; Brian D. Borne; Jonathan T. Maeyer; Arnold L. Rheingold; Inorganic Chemistry 41 (2002) 631–633; doi:10.1021/ic015605q

data_4317613
_publ_section_title
;
 1,3,5-Triazine Templated Self-Assembly of a Hexameric Copper(I) Chloride
 Triphenyl Phosphite Core
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              631
_journal_page_last               633
_journal_paper_doi               10.1021/ic015605q
_journal_volume                  41
_journal_year                    2002
_chemical_formula_moiety         'C116 H98 Cl12 Cu12 N6 O18 P6'
_chemical_formula_sum            'C116 H98 Cl12 Cu6 N6 O18 P6'
_chemical_formula_weight         2856.64
_chemical_name_common            '[(CuCl)6(P(OPh)3)6(Trz)2].2CHCl3'
_chemical_name_systematic
;
cyclo-hexa-\m~2~-chloro-bis(\m~3~1,3,5-triazine-\k^3^N,N',N")-
hexakis(triphenyl phosphite)-hexacopper(I)
;
_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_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                76.4330(10)
_cell_angle_beta                 79.5120(10)
_cell_angle_gamma                72.2260(10)
_cell_formula_units_Z            2
_cell_length_a                   14.1849(7)
_cell_length_b                   15.7470(8)
_cell_length_c                   29.6572(14)
_cell_measurement_temperature    173(2)
_cell_volume                     6088.5(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.910
_diffrn_measured_fraction_theta_max 0.910
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0194
_diffrn_reflns_av_sigmaI/netI    0.0471
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            39577
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         1.96
_exptl_absorpt_coefficient_mu    1.438
_exptl_absorpt_correction_T_max  0.8696
_exptl_absorpt_correction_T_min  0.5970
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.558
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2896
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.672
_refine_diff_density_min         -0.609
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1497
_refine_ls_number_reflns         27470
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0503
_refine_ls_R_factor_gt           0.0359
_refine_ls_shift/su_max          1.110
_refine_ls_shift/su_mean         0.093
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0400P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0832
_refine_ls_wR_factor_ref         0.0877
_reflns_number_gt                21414
_reflns_number_total             27470
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic015605q_s2.cif
_cod_data_source_block           pike02
_cod_depositor_comments
;
 Replacing the "\K" substring with the "\k" substring in the
 values of the _chemical_name_common and _chemical_name_systematic
 data items.

 Antanas Vaitkus,
 2017-03-29

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               4317613