<i>trans</i>-1-(4-Iodophenyl)-2-phenyl-1-{4-[2-(1-pyrrolidinyl)ethoxy]phenyl}-1-butene, C~28~H~30~INO
Nunn, Christine M.; Parker, Esther J.; Acta Crystallographica Section C 50 (1994) 2043–2045; doi:10.1107/S0108270194008309

data_2010316
_publ_section_title
;<i>trans</i>-1-(4-Iodophenyl)-2-phenyl-1-{4-[2-(1-pyrrolidinyl)ethoxy]phenyl}-1-butene,
 C~28~H~30~INO
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2043
_journal_page_last               2045
_journal_paper_doi               10.1107/S0108270194008309
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'C28 H30 I N O'
_chemical_formula_sum            'C28 H30 I N O'
_chemical_formula_weight         523.46
_chemical_name_systematic
;
trans-1-(4-Iodophenyl)-1-(4-(2'-pyrrolidinoethoxy)phenyl)-2-phenylbutene
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 124.360(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   32.649(8)
_cell_length_b                   6.1165(7)
_cell_length_c                   29.739(3)
_cell_measurement_reflns_used    10
_cell_measurement_temperature    293
_cell_measurement_theta_max      14
_cell_measurement_theta_min      13
_cell_volume                     4902.5(15)
_computing_cell_refinement       'SETANG (Enraf-Nonius)'
_computing_data_collection       'CAD-4 (Enraf-Nonius, 1977)'
_computing_data_reduction        'MolEN (Fair, 1990)'
_computing_molecular_graphics    'Ball & Stick 3.05'
_computing_publication_material  MolEN
_computing_structure_refinement  ' MolEN, LSFM'
_computing_structure_solution    MolEN
_diffrn_ambient_temperature      293
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         xray_tube
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  .008
_diffrn_reflns_av_sigmaI/netI    .015
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            4053
_diffrn_reflns_theta_max         22
_diffrn_reflns_theta_min         1
_diffrn_standards_decay_%        1
_diffrn_standards_interval_time  107
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.31
_exptl_absorpt_correction_T_max  1.15
_exptl_absorpt_correction_T_min  0.91
_exptl_absorpt_correction_type   'empirical (DIFABS)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.42
_exptl_crystal_description       'rectangular prism'
_exptl_crystal_F_000             2128
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.30
_refine_diff_density_min         -0.21
_refine_ls_extinction_method     none
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_refine_ls_goodness_of_fit_obs   1.63
_refine_ls_hydrogen_treatment    refxyz
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_refine_ls_number_reflns         2647
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.032
_refine_ls_R_factor_obs          0.028
_refine_ls_shift/esd_max         0.01
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/\s^2^(F)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.042
_refine_ls_wR_factor_obs         0.041
_reflns_number_observed          3080
_reflns_number_total             4053
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            li1116.cif
_cod_data_source_block           IODO
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_site_thermal_displace_type' tag value 'Bij' was replaced with
'Bani' value 61 time.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/\s^2^(F)' was changed to
'calc'. New tag '_refine_ls_weighting_details' was created. The value
of the new tag was set to 'w = 1/\s^2^(F)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        4902.0(10)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2010316