1-Carbonyl-μ-carboxylato-1κ<i>C</i>:2κ<i>O</i>:2κ<i>O</i>'-1-η^5^-indenyl-2,2,2-triphenyl-1-(triphenylphosphine)irontin
Gibson, D. H.; Richardson, J. F.; Mbadike, O. P.; Acta Crystallographica Section B 49 (1993) 784–786; doi:10.1107/S0108768193005245

data_2101021
_publ_section_title
1-Carbonyl-\m-carboxylato-1\k<i>C</i>:2\k<i>O</i>:2\k<i>O</i>'-1-\h^5^-indenyl-2,2,2-triphenyl-1-(triphenylphosphine)irontin
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              784
_journal_page_last               786
_journal_paper_doi               10.1107/S0108768193005245
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C47 H37 Fe O3 P Sn'
_chemical_formula_weight         855.33
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.
_cell_angle_beta                 112.22(3)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   17.715(5)
_cell_length_b                   13.156(4)
_cell_length_c                   17.749(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    22(2)
_cell_measurement_theta_max      16
_cell_measurement_theta_min      13
_cell_volume                     3829(2)
_diffrn_measurement_device       'Enraf-Nonius CAD4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.018
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            7586
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        -0.1
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    11.1
_exptl_absorpt_correction_T_max  0.999
_exptl_absorpt_correction_T_min  0.975
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.48
_exptl_crystal_description       block
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.23
_refine_diff_density_max         -0.59
_refine_diff_density_min         0.59
_refine_ls_goodness_of_fit_obs   1.16
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     478
_refine_ls_number_reflns         5480
_refine_ls_R_factor_obs          0.027
_refine_ls_shift/esd_max         0.01
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w=[\s(F)^2^ + (0.005F)^2^ + 0.2]^-1^'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.031
_reflns_number_observed          5480
_reflns_number_total             7057
_reflns_observed_criterion       I~o~>3\s(I~o~)
_cod_data_source_file            st0609.cif
_cod_data_source_block           st0609a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w=[\s(F)^2^ + (0.005F)^2^ +
0.2]^-1^' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w=[\s(F)^2^ + (0.005F)^2^ + 0.2]^-1^'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        3829.2
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C47 H37 Fe1 O3 P1 Sn1'
_cod_database_code               2101021