Quantifying the Inter- and Intramolecular Interactions in Crystalline Phthalic Acid
Zhurov, Vladimir V.; Pinkerton, A. Alan; Crystal Growth & Design 14 (2014) 5685–; doi:10.1021/cg500970v

data_4512100
_publ_contact_author
;
A. Alan Pinkerton
;
_publ_section_title
;
 Quantifying the Inter- and Intramolecular Interactions in Crystalline
 Phthalic Acid
;
_journal_issue                   11
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              5685
_journal_paper_doi               10.1021/cg500970v
_journal_volume                  14
_journal_year                    2014
_chemical_formula_moiety         'C8 H6 O4'
_chemical_formula_sum            'C8 H6 O4'
_chemical_formula_weight         166.13
_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_type_scat_source           'Volkov et al, (2006)'
_cell_angle_alpha                90
_cell_angle_beta                 94.629(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   4.9917(2)
_cell_length_b                   14.1715(5)
_cell_length_c                   9.5119(4)
_cell_measurement_reflns_used    63075
_cell_measurement_temperature    20.0(1)
_cell_measurement_theta_max      70.33
_cell_measurement_theta_min      2.88
_cell_volume                     670.68(5)
_computing_cell_refinement       'Otwinowski & Minor (1997)'
_computing_data_collection       'CrystalClear, (2005)'
_computing_data_reduction
;
Zhurova et al,(1999), Zhurov et al,(2008), Blessing, (1995,1997)
;
_computing_molecular_graphics    'Volkov et al, (2006), Stash, (2002,2005)'
_computing_publication_material  'Volkov et al, (2006)'
_computing_structure_refinement  'Volkov et al, (2006)'
_computing_structure_solution    'Sheldrick (2008)'
_diffrn_ambient_temperature      20.0(1)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.942
_diffrn_measurement_device       'Rigaku R-axis Rapid'
_diffrn_measurement_method       w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0164
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            63075
_diffrn_reflns_theta_full        45.29
_diffrn_reflns_theta_max         70.33
_exptl_absorpt_coefficient_mu    0.135
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.645
_exptl_crystal_description       'prism '
_exptl_crystal_F_000             344.0
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.216
_refine_diff_density_min         -0.188
_refine_ls_extinction_coef       0.075(6)
_refine_ls_extinction_expression
;
Becker, P.J. & Coppens, P. (1974) Acta Cryst., A30, 129-153.
;
_refine_ls_extinction_method     'Becker-Coppens type 1 Lorentzian isotropic'
_refine_ls_goodness_of_fit_ref   0.9865
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     258
_refine_ls_number_reflns         5040
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0159
_refine_ls_R_factor_gt           0.0159
_refine_ls_R_Fsqd_factor         0.0157
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
calc w1 = [Fo*sqrt(w2) + sqrt(Fo^2^w2^2^ + sqrt(w2^2^))]^2^
where
     calc w2 = q/[s^2^(Fo^2^) + (0.01 P)^2^ + 0.01 P + 0.00 + 0.00 sin(th)]
     where P = (0.3333 Fo^2^ + 0.6667 Fc^2^)
           q = 1.0
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0140
_reflns_number_gt                5040
_reflns_number_total             6159
_reflns_threshold_expression
; 
I>3\s, non-overlapped & non-partial reflections
;
_cod_data_source_file            cg500970v_si_001.cif
_cod_data_source_block           phthalic_acid_20K
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/home/saulius/struct/COD-crude-data--automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2827 2014-09-09 07:05:25Z andrius 

 Adding full bibliography for 4512100.cif.
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4512100