Four Polymorphs of Methyl Paraben: Structural Relationships and Relative Energy Differences.
Gelbrich, Thomas; Braun, Doris E.; Ellern, Arkady; Griesser, Ulrich J.; Crystal growth & design 13 (2013) 1206–1217; doi:10.1021/cg301639r

data_4507505
_publ_section_title
;
 Four Polymorphs of Methyl Paraben: Structural Relationships and Relative
 Energy Differences.
;
_journal_issue                   3
_journal_name_full               'Crystal growth &amp; design'
_journal_page_first              1206
_journal_page_last               1217
_journal_paper_doi               10.1021/cg301639r
_journal_volume                  13
_journal_year                    2013
_chemical_formula_moiety         'C8 H8 O3'
_chemical_formula_sum            'C8 H8 O3'
_chemical_formula_weight         152.14
_chemical_melting_point          380
_chemical_name_common            'methyl paraben'
_chemical_name_systematic
; 
methyl 4-hydroxybenzoate
;
_space_group_IT_number           9
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_cell_angle_beta                 107.61(3)
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_cell_length_b                   7.2602(18)
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_cell_measurement_theta_min      5.2943
_cell_volume                     754.5(4)
_computing_cell_refinement
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CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan  5 2010,16:28:46)
;
_computing_data_collection
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CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan  5 2010,16:28:46)
;
_computing_data_reduction
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CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan  5 2010,16:28:46)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 10.3575
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance Ultra (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54180
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_diffrn_reflns_limit_h_min       -20
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_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            1641
_diffrn_reflns_theta_full        66.88
_diffrn_reflns_theta_max         66.88
_diffrn_reflns_theta_min         5.30
_exptl_absorpt_coefficient_mu    0.868
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_exptl_absorpt_correction_T_min  0.9183
_exptl_absorpt_correction_type   multi-scan
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CrysAlisPro, Oxford Diffraction Ltd.,
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Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
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_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.339
_exptl_crystal_description       prism
_exptl_crystal_F_000             320
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.149
_refine_diff_density_min         -0.135
_refine_diff_density_rms         0.038
_refine_ls_extinction_coef       0.0037(7)
_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_ref   0.854
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     103
_refine_ls_number_reflns         893
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.853
_refine_ls_R_factor_all          0.0940
_refine_ls_R_factor_gt           0.0530
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+0.2000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1017
_refine_ls_wR_factor_ref         0.1340
_reflns_number_gt                512
_reflns_number_total             893
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg301639r_si_001.cif
_cod_data_source_block           1-107
_cod_original_sg_symbol_H-M      Cc
_cod_database_code               4507505