Design and Synthesis of Novel Aza-Aromatic Host−Guest Complexes: Crystal Structures of 1,7-Phenanthroline with Thiodipropionic and Thiodiglycolic Acids
Pedireddi, V. R.; Crystal Growth & Design 1 (2001) 383–; doi:10.1021/cg015511r

data_4505854
_publ_section_title
;
 Design and Synthesis of Novel Aza-Aromatic Host&#x2212;Guest
 Complexes:&#x2009; Crystal Structures of 1,7-Phenanthroline with
 Thiodipropionic and Thiodiglycolic Acids
;
_journal_issue                   5
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              383
_journal_paper_doi               10.1021/cg015511r
_journal_volume                  1
_journal_year                    2001
_chemical_formula_moiety         'C12 H8 N2 : C4 H6 O4 S1'
_chemical_formula_sum            'C16 H14 N2 O4 S'
_chemical_formula_weight         330.35
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 108.82(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   22.317(6)
_cell_length_b                   6.846(2)
_cell_length_c                   20.946(9)
_cell_measurement_temperature    293(2)
_cell_volume                     3029(2)
_computing_structure_refinement  SHELXSTL-PLUS
_computing_structure_solution    SHELXSTL-PLUS
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'CCD area detector, Siemens'
_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  0.1914
_diffrn_reflns_av_sigmaI/netI    0.1079
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            2598
_diffrn_reflns_theta_max         23.80
_diffrn_reflns_theta_min         1.93
_exptl_absorpt_coefficient_mu    0.236
_exptl_crystal_colour            'light brown'
_exptl_crystal_density_diffrn    1.449
_exptl_crystal_description       'rectangular plates'
_exptl_crystal_F_000             1376
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.35
_refine_diff_density_max         0.426
_refine_diff_density_min         -0.596
_refine_diff_density_rms         0.123
_refine_ls_extinction_coef       0.00029(14)
_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_all   0.950
_refine_ls_goodness_of_fit_obs   0.875
_refine_ls_matrix_type           full
_refine_ls_number_parameters     209
_refine_ls_number_reflns         1734
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.796
_refine_ls_restrained_S_obs      0.875
_refine_ls_R_factor_all          0.1426
_refine_ls_R_factor_obs          0.0509
_refine_ls_shift/esd_max         -0.048
_refine_ls_shift/esd_mean        0.009
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0231P)^2^+15.0765P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2628
_refine_ls_wR_factor_obs         0.1046
_reflns_number_observed          1242
_reflns_number_total             1802
_reflns_observed_criterion       >3sigma(I)
_cod_data_source_file            cg015511r_vrp1042.cif
_cod_data_source_block           data
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0231P)^2^+15.0765P] 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^)+(0.0231P)^2^+15.0765P] 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        3028.8(18)
_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_sum        'C16 H14 N2 O4 S1'
_cod_database_code               4505854