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_1507533
_publ_section_title
;
 Discrete versus Infinite Molecular Self-Assembly:&#x2009; Control in
 Crystalline Hydrogen-Bonded Assemblies Based on Resorcinol
;
_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            'C18 H17 Cl N2 O2'
_chemical_formula_weight         328.79
_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                 99.919(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.512(2)
_cell_length_b                   10.731(2)
_cell_length_c                   16.012(4)
_cell_measurement_temperature    173(2)
_cell_volume                     1610.0(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  0.0461
_diffrn_reflns_av_sigmaI/netI    0.0454
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            5889
_diffrn_reflns_theta_max         22.49
_diffrn_reflns_theta_min         2.30
_exptl_absorpt_coefficient_mu    0.248
_exptl_crystal_density_diffrn    1.356
_exptl_crystal_F_000             688
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.293
_refine_diff_density_min         -0.225
_refine_diff_density_rms         0.044
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.109
_refine_ls_goodness_of_fit_obs   1.155
_refine_ls_matrix_type           full
_refine_ls_number_parameters     210
_refine_ls_number_reflns         1925
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.117
_refine_ls_restrained_S_obs      1.155
_refine_ls_R_factor_all          0.0769
_refine_ls_R_factor_obs          0.0596
_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^)+(0.0716P)^2^+1.0089P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1539
_refine_ls_wR_factor_obs         0.1413
_reflns_number_observed          1620
_reflns_number_total             2005
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ol0165948_s2.cif
_cod_data_source_block           mcg169
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0716P)^2^+1.0089P] 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^)+(0.0716P)^2^+1.0089P] 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        1609.9(7)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1507533