Determination of the electron density in methyl (±)-(1<i>S</i>,2<i>S</i>,3<i>R</i>)-2-methyl-1,3-diphenylcyclopropanecarboxylate using refinements with X-ray scattering factors from wavefunction calculations of the whole molecule
Bacsa, John; Briones, John; Acta Crystallographica, Section C 69 (2013) 910–914; doi:10.1107/S0108270113017496

data_2019114
_publ_section_title
;
 Determination of the electron density in methyl
 (+-)-(1<i>S</i>,2<i>S</i>,3<i>R</i>)-2-methyl-1,3-diphenylcyclopropanecarboxylate
 using refinements with X-ray scattering factors from wavefunction
 calculations of the whole molecule
;
_journal_coeditor_code           QS3027
_journal_issue                   8
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              910
_journal_page_last               914
_journal_paper_doi               10.1107/S0108270113017496
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C18 H18 O2'
_chemical_formula_moiety         'C18 H18 O2'
_chemical_formula_sum            'C18 H18 O2'
_chemical_formula_weight         266.32
_chemical_name_common            JFB1514
_chemical_name_systematic
;
Methyl 
(1<i>S</i>,2<i>S</i>,3<i>R</i>)-2-methyl-1,3-diphenylcyclopropane-1-carboxylate
;
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
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_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 102.869(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.9049(7)
_cell_length_b                   7.4168(3)
_cell_length_c                   11.7545(5)
_cell_measurement_reflns_used    9516
_cell_measurement_temperature    173.2(2)
_cell_measurement_theta_max      44.44
_cell_measurement_theta_min      2.470
_cell_volume                     1436.76(10)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2011)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics
;
XD2006 (Volkov <i>et al.</i>, 2006), OLEX2 (Dolomanov <i>et al.</i>,
2009) and AIMAII (Keith, 2012)
;
_computing_publication_material  'XD2006 (Volkov <i>et al.</i>, 2006)'
_computing_structure_refinement  'XD2006 (Volkov <i>et al.</i>, 2006)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device       'Bruker APEXII area-detector'
_diffrn_measurement_method       '\w scans with a narrow frame width'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0376
_diffrn_reflns_av_sigmaI/netI    0.0314
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            52859
_diffrn_reflns_theta_full        44.89
_diffrn_reflns_theta_max         44.89
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.078
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8289
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(SADABS; Bruker, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.231
_exptl_crystal_description       plate
_exptl_crystal_F_000             568
_exptl_crystal_size_max          0.741
_exptl_crystal_size_mid          0.543
_exptl_crystal_size_min          0.262
_refine_diff_density_max         0.183
_refine_diff_density_min         -0.342
_refine_diff_density_rms         0.039
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.597
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     199
_refine_ls_number_reflns         9819
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.053
_refine_ls_R_factor_gt           0.030
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'calc w1 = 1/[s^2^(Fo)]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.027
_reflns_number_gt                9819
_reflns_number_total             11659
_reflns_threshold_expression     I>3\s(I)
_publcif_datablock.id            {ae4cd78c-cb6a-445b-8c6a-e888a5bb27dd}
_publcif_info_exptl_table_max_cols 4
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_cod_data_source_file            qs3027.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2019114
_cod_database_fobs_code          2019114