Synthesis of Strained Macrocyclic Biaryls for Enthalpy-Driven Ring-Opening Polymerization
Colquhoun, Howard M.; Zhu, Zhixue; Dudman, Christopher C.; O'Mahoney, Caroline A.; Williams, David J.; Drew, Michael G. B.; Macromolecules 38 (2005) 10413–; doi:10.1021/ma0517796

data_1506435
_publ_section_title
;
 Synthesis of Strained Macrocyclic Biaryls for Enthalpy-Driven
 Ring-Opening Polymerization
;
_journal_issue                   25
_journal_name_full               Macromolecules
_journal_page_first              10413
_journal_paper_doi               10.1021/ma0517796
_journal_volume                  38
_journal_year                    2005
_chemical_formula_sum            'C37 H25 Cl3 O8 S3'
_chemical_formula_weight         800.10
_chemical_name_systematic
; 
 ? 
;
_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                106.622(10)
_cell_angle_beta                 95.431(10)
_cell_angle_gamma                99.434(10)
_cell_formula_units_Z            2
_cell_length_a                   11.205(14)
_cell_length_b                   12.963(14)
_cell_length_c                   13.453(14)
_cell_measurement_temperature    293(2)
_cell_volume                     1826(4)
_computing_cell_refinement       XDS
_computing_data_collection       'XDS (Kabsch, 1991)'
_computing_data_reduction        XDS
_computing_molecular_graphics    PLATON(Spek,1994)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Marresearch Image Plate'
_diffrn_measurement_method
'95 frames at 2^o intervals, counting time 5 min.'
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0302
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            6484
_diffrn_reflns_theta_max         25.94
_diffrn_reflns_theta_min         1.93
_exptl_absorpt_coefficient_mu    0.474
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.455
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             820
_refine_diff_density_max         1.180
_refine_diff_density_min         -1.410
_refine_diff_density_rms         0.076
_refine_ls_extinction_coef       0.019(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.135
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     484
_refine_ls_number_reflns         6484
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.163
_refine_ls_R_factor_all          0.1029
_refine_ls_R_factor_gt           0.0758
_refine_ls_shift/su_max          0.056
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1362P)^2^+1.5409P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2220
_refine_ls_wR_factor_ref         0.2423
_reflns_number_gt                4742
_reflns_number_total             6484
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ma0517796si20050811_104231.cif
_cod_data_source_block           19
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1362P)^2^+1.5409P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.1362P)^2^+1.5409P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C37 H25 Cl3 O8 S3               '
_cod_database_code               1506435