[1-(Ethoxycarbonyl)-1-cyclopentyl]triphenylphosphonium Bromide, [(C~6~H~5~)~3~PC(C~4~H~8~)(COOC~2~H~5~)]Br
Boys, D.; Araya-Maturana, R.; Gonzalez, O.; Manriquez, V.; Acta Crystallographica Section C 51 (1995) 105–107; doi:10.1107/S0108270194005433

data_2010356
_publ_section_title
;
 [1-(Ethoxycarbonyl)-1-cyclopentyl]triphenylphosphonium Bromide,
 [(C~6~H~5~)~3~PC(C~4~H~8~)(COOC~2~H~5~)]Br
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              105
_journal_page_last               107
_journal_paper_doi               10.1107/S0108270194005433
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'C26 H28 Br O2 P'
_chemical_formula_weight         483.4
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_type_scat_source           IntTabC
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.875(2)
_cell_length_b                   9.826(2)
_cell_length_c                   26.468(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      15
_cell_measurement_theta_min      2
_cell_volume                     2308.2(8)
_diffrn_measurement_device       'Siemens R3m/V'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.022
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            3051
_diffrn_reflns_theta_max         25.0
_diffrn_standards_decay_%        <2
_diffrn_standards_interval_count 98
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.870
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.391
_exptl_crystal_description       parallelepiped
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.26
_refine_diff_density_min         -0.36
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.006
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     272
_refine_ls_number_reflns         1271
_refine_ls_R_factor_obs          0.032
_refine_ls_shift/esd_max         0.012
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F) + 0.0002F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.031
_reflns_number_observed          1271
_reflns_number_total             2325
_reflns_observed_criterion       F>4.0\s(F)
_cod_data_source_file            bk1011.cif
_cod_data_source_block           bk1011a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[\s^2^(F) + 0.0002F^2^]' 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) +
0.0002F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_formula_sum        'C26 H28 O2 P Br'
_cod_database_code               2010356