Discrete versus Infinite Molecular Self-Assembly: Control in Crystalline Hydrogen-Bonded Assemblies Based on Resorcinol
Papaefstathiou, Giannis S.; MacGillivray, Leonard R.; Organic Letters 3 (2001) 3835–; doi:10.1021/ol0165948

data_1507534
_publ_section_title
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 Discrete versus Infinite Molecular Self-Assembly:&#x2009; Control in
 Crystalline Hydrogen-Bonded Assemblies Based on Resorcinol
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_journal_issue                   24
_journal_name_full               'Organic Letters'
_journal_page_first              3835
_journal_paper_doi               10.1021/ol0165948
_journal_volume                  3
_journal_year                    2001
_chemical_formula_sum            'C36 H32 Cl4 N4 O4'
_chemical_formula_weight         726.46
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 97.13(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.254(2)
_cell_length_b                   11.684(2)
_cell_length_c                   15.949(3)
_cell_measurement_temperature    173(2)
_cell_volume                     1711.1(6)
_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  0.0227
_diffrn_reflns_av_sigmaI/netI    0.0245
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            8110
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         2.98
_exptl_absorpt_coefficient_mu    0.392
_exptl_crystal_density_diffrn    1.410
_exptl_crystal_F_000             752
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.520
_refine_diff_density_min         -0.262
_refine_diff_density_rms         0.044
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.046
_refine_ls_goodness_of_fit_obs   1.065
_refine_ls_matrix_type           full
_refine_ls_number_parameters     229
_refine_ls_number_reflns         2178
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_restrained_S_obs      1.065
_refine_ls_R_factor_all          0.0403
_refine_ls_R_factor_obs          0.0365
_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^)+(0.0469P)^2^+1.3854P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0960
_refine_ls_wR_factor_obs         0.0925
_reflns_number_observed          2024
_reflns_number_total             2227
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ol0165948_s2.cif
_cod_data_source_block           mcg156a
_cod_depositor_comments
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The following automatic conversions were performed:

'_symmetry_cell_setting' tag value 'monclinic' was replaced with
'monoclinic' value as specified in the replacement file
'/home/robertas/cod-tools/perl-scripts/inputs/replacement_values.lst'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0469P)^2^+1.3854P] 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^)+(0.0469P)^2^+1.3854P] 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        1711.2(6)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1507534