<i>cyclo</i>-Decakis(μ-2,2-diphenylacetato-<i>O,O</i>')dodecakis(μ-methoxo)decairon(III)) mixed solvate
Kooijman, Huub; Spek, Anthony L.; Bouwman, Elisabeth; Miccichè, Fabrizio; Warzeska, Sabine T.; Reedijk, Jan; Acta Crystallographica Section E 58 (2002) m93–m95; doi:10.1107/S1600536802002465

data_2200838
_publ_section_title
;<i>cyclo</i>-Decakis(\m-2,2-diphenylacetato-<i>O,O</i>')dodecakis(\m-methoxo)decairon(III))
 mixed solvate
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m93
_journal_page_last               m95
_journal_paper_doi               10.1107/S1600536802002465
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          '[Fe10 (C14 H11 O2)10 (C H3 O)20]'
_chemical_formula_moiety         'C160 H170 Fe10 O40'
_chemical_formula_sum            'C160 H170 Fe10 O40'
_chemical_formula_weight         3291.47
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                82.980(10)
_cell_angle_beta                 77.686(10)
_cell_angle_gamma                82.656(10)
_cell_formula_units_Z            1
_cell_length_a                   12.4268(12)
_cell_length_b                   18.8782(16)
_cell_length_c                   19.5576(16)
_cell_measurement_reflns_used    408
_cell_measurement_temperature    150
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      2.0
_cell_volume                     4424.4(7)
_computing_cell_refinement       'DENZO (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction        DENZO
_computing_molecular_graphics    'PLATON (Spek, 2002)'
_computing_publication_material  PLATON
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      150
_diffrn_detector_area_resol_mean 18.4
_diffrn_measured_fraction_theta_full .991
_diffrn_measured_fraction_theta_max .991
_diffrn_measurement_device_type  'Nonius KappaCCD area-detector'
_diffrn_measurement_method       '\f scans and \w scans with \k offset'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .1191
_diffrn_reflns_av_sigmaI/netI    .1204
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            91822
_diffrn_reflns_reduction_process
;
 ?
;
_diffrn_reflns_theta_full        25.43
_diffrn_reflns_theta_max         25.43
_diffrn_reflns_theta_min         1.09
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    .862
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.235
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1710
_exptl_crystal_size_max          .200
_exptl_crystal_size_mid          .150
_exptl_crystal_size_min          .100
_refine_diff_density_max         .785
_refine_diff_density_min         -.524
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.112
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     977
_refine_ls_number_reflns         16169
_refine_ls_number_restraints     960
_refine_ls_restrained_S_all      1.109
_refine_ls_R_factor_all          .1546
_refine_ls_R_factor_gt           .0780
_refine_ls_shift/su_max          .008
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(F~o~^2^)+(0.05P)^2^+5.0P] where P = (F~o~^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          .1559
_refine_ls_wR_factor_ref         .1731
_reflns_number_gt                8452
_reflns_number_total             16169
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt6110.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

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

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

'_atom_sites_solution_secondary' value 'difmap ' changed
to 'difmap' 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_database_code               2200838
_cod_database_fobs_code          2200838