A sterically congested <i>cis</i>-stilbene and its phosphonium salt precursor
Shivaprakash, Shivanna; Reddy, G. Chandrasekara; Jasinski, Jerry P.; Millikan, Sean P.; Duff, Courtney E.; Glidewell, Christopher; Acta Crystallographica Section C 71 (2015) –; doi:10.1107/S2053229615009110

data_2019952
_publ_section_title
;
 A sterically congested <i>cis</i>-stilbene and its phosphonium salt
 precursor
;
_journal_coeditor_code           FA3369
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229615009110
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C28 H28 O3 P + , Cl -, H2 O'
_chemical_formula_moiety         'C28 H28 O3 P +, Cl -, H2 O'
_chemical_formula_sum            'C28 H30 Cl O4 P'
_chemical_formula_weight         496.94
_chemical_name_systematic
;
Triphenyl(3,4,5-trimethoxybenzyl)phosphonium chloride monohydrate
;
_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
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                90
_cell_angle_beta                 104.872(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.5660(4)
_cell_length_b                   15.8567(3)
_cell_length_c                   11.0472(3)
_cell_measurement_reflns_used    4719
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      71.363
_cell_measurement_theta_min      3.139
_cell_volume                     2466.08(11)
_computing_cell_refinement
;
CrysAlis PRO (Agilent, 2014)
;
_computing_data_collection
;
CrysAlis PRO (Agilent, 2014)
;
_computing_data_reduction
;
CrysAlis RED (Agilent, 2014)
;
_computing_molecular_graphics
;
PLATON (Spek, 2009)
;
_computing_publication_material
;
SHELXL2014 (Sheldrick, 2015) and PLATON (Spek, 2009)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Agilent Eos Gemini'
_diffrn_measurement_method       \w
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0331
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            9522
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.363
_diffrn_reflns_theta_min         3.139
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.250
_exptl_absorpt_correction_T_max  0.570
_exptl_absorpt_correction_T_min  0.338
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2014)
;
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.339
_exptl_crystal_description       block
_exptl_crystal_F_000             1048
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.310
_exptl_crystal_size_min          0.250
_refine_diff_density_max         0.557
_refine_diff_density_min         -0.311
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     310
_refine_ls_number_reflns         4719
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0477
_refine_ls_R_factor_gt           0.0427
_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^)+(0.0655P)^2^+0.9657P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1122
_refine_ls_wR_factor_ref         0.1166
_reflns_number_gt                4209
_reflns_number_total             4719
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fa3369sup1.cif
_cod_data_source_block           I
_cod_database_code               2019952
_cod_database_fobs_code          2019952
_shelx_estimated_absorpt_t_min   0.466
_shelx_estimated_absorpt_t_max   0.603
_shelx_hkl_checksum              17657
_shelx_res_checksum              57588
_shelxl_version_number           2.014