1,1'-Bis(diphenylphosphine oxide)ferrocene dihydrate
Munyejabo, V.; Postel, M.; Roustan, J.L.; Bensimon, C.; Acta Crystallographica Section C 50 (1994) 224–226; doi:10.1107/S0108270193008273

data_2009449
_publ_section_title
;
 1,1'-Bis(diphenylphosphine oxide)ferrocene dihydrate
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              224
_journal_page_last               226
_journal_paper_doi               10.1107/S0108270193008273
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'C34 H28 Fe1 O2 P2,2H2 O1'
_chemical_formula_sum            'C34 H32 Fe O4 P2'
_chemical_formula_weight         622.41
_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                 106.23(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.792(4)
_cell_length_b                   15.822(3)
_cell_length_c                   10.979(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    153
_cell_measurement_theta_max      25
_cell_measurement_theta_min      20
_cell_volume                     1466.4(8)
_diffrn_measurement_device       Rigaku
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.045
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2753
_diffrn_reflns_theta_max         24.95
_diffrn_standards_decay_%        3.2
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.30
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Amber
_exptl_crystal_density_diffrn    1.41
_exptl_crystal_density_meas      1.410
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.320
_refine_diff_density_min         -0.370
_refine_ls_extinction_coef       0.29579
_refine_ls_extinction_method     'Larson (1970)'
_refine_ls_goodness_of_fit_obs   3.15
_refine_ls_number_parameters     252
_refine_ls_number_reflns         2023
_refine_ls_R_factor_obs          0.040
_refine_ls_shift/esd_max         0.096
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/\s^2^(F~obs~)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.023
_reflns_number_observed          2023
_reflns_number_total             2576
_reflns_observed_criterion       I>2.5\s(I)
_cod_data_source_file            du1055.cif
_cod_data_source_block           du1055_structure_1_of_1
_cod_depositor_comments
;
 Adding the _atom_site_type_symbol data item.

 Antanas Vaitkus,
 2017-01-17

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/\s^2^(F~obs~)' 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~obs~)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1466.4
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C34 H32 Fe1 O4 P2'
_cod_database_code               2009449