A new polymorph of <i>ortho</i>-ethoxy-<i>trans</i>-cinnamic acid: single-to-single-crystal phase transformation and mechanism
Fernandes, Manuel A.; Levendis, Demetrius C.; Schoening, F. R. Ludwig; Acta Crystallographica Section B 60 (2004) 300–314; doi:10.1107/S0108768104009048

data_2102542
_publ_section_title
;
 A new polymorph of <i>ortho</i>-ethoxy-<i>trans</i>-cinnamic acid:
 single-to-single-crystal phase transformation and mechanism
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              300
_journal_page_last               314
_journal_paper_doi               10.1107/S0108768104009048
_journal_volume                  60
_journal_year                    2004
_chemical_formula_moiety         'C11 H12 O3'
_chemical_formula_sum            'C11 H12 O3'
_chemical_formula_weight         192.21
_chemical_name_common            'ortho-ethoxy-trans-cinnamic acid'
_chemical_name_systematic
;
 (E)-3-(2-Ethoxyphenyl)propenoic acid
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                91.187(4)
_cell_angle_beta                 92.775(5)
_cell_angle_gamma                108.938(4)
_cell_formula_units_Z            6
_cell_length_a                   8.7373(5)
_cell_length_b                   11.0167(8)
_cell_length_c                   17.2950(10)
_cell_measurement_reflns_used    797
_cell_measurement_temperature    375(2)
_cell_measurement_theta_max      20.89
_cell_measurement_theta_min      2.25
_cell_volume                     1571.62(18)
_computing_cell_refinement       'SAINT+(Bruker, 1999a)'
_computing_data_collection       'SMART-NT (Bruker, 1998)'
_computing_data_reduction        'SAINT+(Bruker, 1999a)'
_computing_molecular_graphics
;
PLATON (Spek, 2003), SHELXTL (Bruker, 1999b),
SCHAKAL-97 (Keller, 1997) and DS ViewerPro (Accelrys, 2002)
;
_computing_publication_material  'SHELXTL (Bruker, 1999b)'
_computing_structure_refinement  'SHELXTL (Bruker, 1999b)'
_computing_structure_solution    'SHELXTL (Bruker, 1999b)'
_diffrn_ambient_temperature      375(2)
_diffrn_measured_fraction_theta_full 0.894
_diffrn_measured_fraction_theta_max 0.894
_diffrn_measurement_device_type  'Bruker SMART 1K'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0592
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4947
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.18
_exptl_absorpt_coefficient_mu    0.088
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.218
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prismic
_exptl_crystal_F_000             612
_exptl_crystal_size_max          1.00
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.31
_refine_diff_density_max         0.150
_refine_diff_density_min         -0.112
_refine_ls_extinction_coef       0.0062(13)
_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   0.876
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     386
_refine_ls_number_reflns         4947
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.876
_refine_ls_R_factor_all          0.1554
_refine_ls_R_factor_gt           0.0492
_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^)+(0.0788P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1169
_refine_ls_wR_factor_ref         0.1569
_reflns_number_gt                1906
_reflns_number_total             4947
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ws5009.cif
_cod_data_source_block           almer80
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1571.62(17)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               2102542
_cod_database_fobs_code          2102542