Crystal structure of a second monoclinic polymorph of 3-methoxybenzoic acid with <i>Z</i>' = 1
Chia, Tze Shyang; Kwong, Huey Chong; Wong, Qin Ai; Quah, Ching Kheng; Arafath, Md. Azharul; Acta Crystallographica Section E 75 (2019) 8–11; doi:10.1107/S2056989018016900

data_2242781
_publ_section_title
;
 Crystal structure of a second monoclinic polymorph of 3-methoxybenzoic
 acid with <i>Z</i>' = 1
;
_journal_coeditor_code           HB7789
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              8
_journal_page_last               11
_journal_paper_doi               10.1107/S2056989018016900
_journal_volume                  75
_journal_year                    2019
_chemical_formula_iupac          'C8 H8 O3'
_chemical_formula_moiety         'C8 H8 O3'
_chemical_formula_sum            'C8 H8 O3'
_chemical_formula_weight         152.14
_chemical_name_systematic
;
3-Methoxybenzoic acid
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90.889(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   3.8018(4)
_cell_length_b                   15.6027(16)
_cell_length_c                   11.9755(12)
_cell_measurement_reflns_used    3889
_cell_measurement_temperature    100.0(10)
_cell_measurement_theta_max      32.41
_cell_measurement_theta_min      2.61
_cell_volume                     710.28(13)
_computing_cell_refinement
;
SAINT (Bruker, 2009)
;
_computing_data_collection
;
APEX2 (Bruker, 2009)
;
_computing_data_reduction
;
SAINT (Bruker, 2009)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
PLATON (Spek, 2009) and publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS2013 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      100.0(10)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker SMART APEXII DUO CCD'
_diffrn_measurement_method       '\f and \w 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  0.0225
_diffrn_reflns_av_unetI/netI     0.0243
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            9395
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.603
_diffrn_reflns_theta_min         2.144
_exptl_absorpt_coefficient_mu    0.110
_exptl_absorpt_correction_T_max  0.987
_exptl_absorpt_correction_T_min  0.881
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Bruker, 2009)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.423
_exptl_crystal_description       plate
_exptl_crystal_F_000             320
_exptl_crystal_size_max          0.563
_exptl_crystal_size_mid          0.221
_exptl_crystal_size_min          0.121
_refine_diff_density_max         0.402
_refine_diff_density_min         -0.274
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     105
_refine_ls_number_reflns         2550
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0508
_refine_ls_R_factor_gt           0.0383
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0616P)^2^+0.1229P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1049
_refine_ls_wR_factor_ref         0.1132
_reflns_number_gt                2049
_reflns_number_total             2550
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb7789sup1.cif
_cod_data_source_block           I
_cod_database_code               2242781
_cod_database_fobs_code          2242781
_shelx_estimated_absorpt_t_min   0.941
_shelx_estimated_absorpt_t_max   0.987
_shelx_hkl_checksum              53697
_shelx_res_checksum              66482