Exploiting modularity in template-controlled synthesis: a new linear template to direct reactivity within discrete hydrogen-bonded molecular assemblies in the solid state
Papaefstathiou, Giannis S.; Kipp, Alex J.; MacGillivray, Leonard R.; Chemical Communications  (2001) 2462–; doi:10.1039/b106584j

data_7114972
_publ_section_title
;
 Exploiting modularity in template-controlled synthesis: a new linear
 template to direct reactivity within discrete hydrogen-bonded molecular
 assemblies in the solid state
;
_journal_issue                   23
_journal_name_full               'Chemical Communications'
_journal_page_first              2462
_journal_paper_doi               10.1039/b106584j
_journal_year                    2001
_chemical_formula_sum            'C48 H36 N4 O4'
_chemical_formula_weight         796.83
_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
_cell_angle_alpha                99.45(3)
_cell_angle_beta                 105.12(3)
_cell_angle_gamma                109.73(3)
_cell_formula_units_Z            1
_cell_length_a                   8.377(2)
_cell_length_b                   11.294(2)
_cell_length_c                   11.685(2)
_cell_measurement_temperature    173(2)
_cell_volume                     965.1(5)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0157
_diffrn_reflns_av_sigmaI/netI    0.0301
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            4954
_diffrn_reflns_theta_max         22.49
_diffrn_reflns_theta_min         3.04
_exptl_absorpt_coefficient_mu    0.066
_exptl_crystal_density_diffrn    0.999
_exptl_crystal_F_000             304
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
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_refine_diff_density_max         0.728
_refine_diff_density_min         -0.269
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_refine_ls_extinction_method     none
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_refine_ls_goodness_of_fit_obs   1.051
_refine_ls_matrix_type           full
_refine_ls_number_parameters     263
_refine_ls_number_reflns         2422
_refine_ls_number_restraints     0
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_refine_ls_restrained_S_obs      1.051
_refine_ls_R_factor_all          0.0574
_refine_ls_R_factor_obs          0.0494
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0593P)^2^+0.9485P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1296
_refine_ls_wR_factor_obs         0.1224
_reflns_number_observed          2182
_reflns_number_total             2509
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b106584j.txt
_cod_data_source_block           mcg129
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0593P)^2^+0.9485P] 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^)+(0.0593P)^2^+0.9485P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        965.1(3)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7114972