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_7114970
_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            'C24 H18 N2 O4'
_chemical_formula_weight         398.42
_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_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 106.611(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.599(2)
_cell_length_b                   29.271(6)
_cell_length_c                   9.106(2)
_cell_measurement_temperature    173(2)
_cell_volume                     1940.9(8)
_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  0.1111
_diffrn_reflns_av_sigmaI/netI    0.1031
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            9135
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         1.39
_exptl_absorpt_coefficient_mu    0.104
_exptl_crystal_density_diffrn    1.36
_exptl_crystal_F_000             860
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.270
_refine_diff_density_min         -0.263
_refine_diff_density_rms         0.046
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.846
_refine_ls_goodness_of_fit_obs   1.014
_refine_ls_matrix_type           full
_refine_ls_number_parameters     291
_refine_ls_number_reflns         2297
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.840
_refine_ls_restrained_S_obs      1.014
_refine_ls_R_factor_all          0.1023
_refine_ls_R_factor_obs          0.0530
_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^)+(0.0666P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1394
_refine_ls_wR_factor_obs         0.1197
_reflns_number_observed          1412
_reflns_number_total             2539
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b106584j.txt
_cod_data_source_block           lmz3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0666P)^2^+0.0000P] 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^)+(0.0666P)^2^+0.0000P] 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        1941.0(8)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7114970