Merging strong and weak coordination motifs in the integrative self-sorting of a 5-component trapezoid and scalene triangle.
Saha, Manik Lal; Bats, Jan W.; Schmittel, Michael; Organic & biomolecular chemistry 11 (2013) 5592–5595; doi:10.1039/c3ob41258j

data_7153056
_publ_section_title
;
 Merging strong and weak coordination motifs in the integrative
 self-sorting of a 5-component trapezoid and scalene triangle.
;
_journal_issue                   34
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              5592
_journal_page_last               5595
_journal_paper_doi               10.1039/c3ob41258j
_journal_volume                  11
_journal_year                    2013
_chemical_formula_moiety         'C35 H32 Cu I N3 , F6 P'
_chemical_formula_sum            'C35 H32 Cu F6 I N3 P'
_chemical_formula_weight         830.05
_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                91.4930(10)
_cell_angle_beta                 113.8990(10)
_cell_angle_gamma                111.5580(10)
_cell_formula_units_Z            2
_cell_length_a                   11.8031(6)
_cell_length_b                   12.1213(6)
_cell_length_c                   14.0357(7)
_cell_measurement_reflns_used    6314
_cell_measurement_temperature    171(2)
_cell_measurement_theta_max      26
_cell_measurement_theta_min      3
_cell_volume                     1670.96(15)
_computing_cell_refinement       'SAINT (Siemens, 1995)'
_computing_data_collection       'SMART (Siemens, 1995)'
_computing_data_reduction        'SAINT (Siemens, 1995)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      171(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.949
_diffrn_measurement_device_type  SIEMENS_SMART_1K_CCD
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0260
_diffrn_reflns_av_sigmaI/netI    0.0341
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            20122
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         28.50
_diffrn_reflns_theta_min         1.62
_diffrn_standards_decay_%        0.0
_diffrn_standards_interval_time  1600
_diffrn_standards_number         488
_exptl_absorpt_coefficient_mu    1.689
_exptl_absorpt_correction_T_max  0.602
_exptl_absorpt_correction_T_min  0.531
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2000)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.650
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             828
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.561
_refine_diff_density_min         -0.538
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     433
_refine_ls_number_reflns         8042
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0431
_refine_ls_R_factor_gt           0.0314
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.03P)^2^+1.3P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0710
_refine_ls_wR_factor_ref         0.0754
_reflns_number_gt                6675
_reflns_number_total             8042
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            c3ob41258j.txt
_cod_data_source_block           compound_C3
_cod_original_cell_volume        1670.95(14)
_cod_database_code               7153056