1,2-Diiod-1,2-bis(pentamethylcyclopentadienyl)diphosphan
Stammler, H.-G.; Jutzi, P.; Neumann, B.; Brusdeilins, N.; Acta Crystallographica Section C 51 (1995) 1139–1141; doi:10.1107/S0108270194013272

data_2003606
_publ_section_title
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 1,2-Diiod-1,2-bis(pentamethylcyclopentadienyl)diphosphan
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_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1139
_journal_page_last               1141
_journal_paper_doi               10.1107/S0108270194013272
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'C20 H30 I2 P2'
_chemical_formula_weight         586.18
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 91.58(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.336(2)
_cell_length_b                   18.259(5)
_cell_length_c                   15.183(4)
_cell_measurement_temperature    173(2)
_cell_volume                     2310.1(10)
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens P2~1~ diffractometer '
_diffrn_measurement_method       omega-scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0466
_diffrn_reflns_av_sigmaI/netI    0.0787
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4828
_diffrn_reflns_theta_max         30.0
_diffrn_reflns_theta_min         1.74
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.862
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            rot
_exptl_crystal_density_diffrn    1.685
_exptl_crystal_description       prism
_exptl_crystal_F_000             1144
_exptl_crystal_size_max          .4
_exptl_crystal_size_mid          .25
_exptl_crystal_size_min          .15
_refine_diff_density_max         2.464
_refine_diff_density_min         -2.157
_refine_ls_extinction_coef       0.0011(2)
_refine_ls_extinction_method     'SHELXL93 (Sheldrick, 1993)'
_refine_ls_goodness_of_fit_all   1.532
_refine_ls_goodness_of_fit_obs   1.554
_refine_ls_matrix_type           full
_refine_ls_number_parameters     218
_refine_ls_number_reflns         4524
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.625
_refine_ls_restrained_S_obs      1.554
_refine_ls_R_factor_all          0.1039
_refine_ls_R_factor_obs          0.0703
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1830
_refine_ls_wR_factor_obs         0.1456
_reflns_number_observed          3181
_reflns_number_total             4530
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            sh1103.cif
_cod_data_source_block           a
_cod_depositor_comments
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The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2003606