A New Modification of 1,1'-Bis(diphenylphosphine oxide)ferrocene at 173K
Bolte, Michael; Naumann, Frank; Hashmi, A. Stephen K.; Acta Crystallographica Section C 53 (1997) 1785–1786; doi:10.1107/S0108270197011207

data_2006753
_publ_section_title
;
 A New Modification of 1,1'-Bis(diphenylphosphine oxide)ferrocene at
 173K
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1785
_journal_page_last               1786
_journal_paper_doi               10.1107/S0108270197011207
_journal_volume                  53
_journal_year                    1997
_chemical_formula_iupac          '[Fe (C17 H14 O1 P1)2], H2 O1'
_chemical_formula_moiety         'C34 H30 Fe O3 P2'
_chemical_formula_sum            'C34 H30 Fe O3 P2'
_chemical_formula_weight         604.37
_chemical_name_systematic
;
1,1'-Bis(diphenylphosphine oxide)ferrocene Monohydrate at 173 K
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90
_cell_angle_beta                 96.1160(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   22.55350(10)
_cell_length_b                   10.49980(10)
_cell_length_c                   12.1717(2)
_cell_measurement_reflns_used    8192
_cell_measurement_temperature    173
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      1.00
_cell_volume                     2865.94(6)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Siemens, 1995)'
_computing_data_reduction        'SAINT (Siemens, 1995)'
_computing_molecular_graphics    'XP (Sheldrick, 1991)'
_computing_structure_refinement  'SHELXL96 (Sheldrick, 1996b)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173
_diffrn_measurement_device       'Siemens CCD three-circle'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  'highly oriented graphite crystal'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.075
_diffrn_reflns_av_sigmaI/netI    0.0622
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            28822
_diffrn_reflns_theta_max         26.32
_diffrn_reflns_theta_min         1.82
_diffrn_standards_decay_%        0.0
_diffrn_standards_interval_time  480
_diffrn_standards_number         254
_exptl_absorpt_coefficient_mu    0.672
_exptl_absorpt_correction_T_max  0.935
_exptl_absorpt_correction_T_min  0.778
_exptl_absorpt_correction_type   'empirical (SADABS; Sheldrick, 1996a)'
_exptl_crystal_colour            red--brown
_exptl_crystal_density_diffrn    1.401
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cylinder
_exptl_crystal_F_000             1256
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.498
_refine_diff_density_min         -0.536
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.123
_refine_ls_goodness_of_fit_obs   1.203
_refine_ls_hydrogen_treatment    'H atoms: see below'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     366
_refine_ls_number_reflns         5287
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.123
_refine_ls_restrained_S_obs      1.203
_refine_ls_R_factor_all          0.109
_refine_ls_R_factor_obs          .074
_refine_ls_shift/esd_max         0.005
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0324P)^2^+7.705P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.142
_refine_ls_wR_factor_obs         .130
_reflns_number_observed          3907
_reflns_number_total             5287
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            av1015.cif
_cod_data_source_block           ha3
_cod_depositor_comments
;
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_enum 1527 2010-12-29 10:47:43Z saulius 

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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0324P)^2^+7.705P] where P = (Fo^2^+2Fc^2^)/3' 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^(Fo^2^)+(0.0324P)^2^+7.705P] where P = (Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2865.49(6)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2006753
_cod_database_fobs_code          2006753