Solvate-Dependent Polymorphism: Crystallization of [{Mn(CO)~3~}~2~{μ-(η^5^-C~6~H~6~-η^5^-C~6~H~6~)}] from CH~2~Cl~2~ as a Mono-Solvate in the Rare Tetragonal Space Group <i>P</i>4~2~/<i>mbc</i>
Utz, T. L.; Geib, S. J.; Cooper, N. J.; Acta Crystallographica Section C 52 (1996) 2992–2994; doi:10.1107/S0108270196010815

data_2005725
_publ_contact_author
;
Dr Steven J. Geib
Department of Chemistry
University of Pittsburgh
Pittsburgh
PA 15260
USA
;
_publ_section_title
;
 Solvate-Dependent Polymorphism: Crystallization of
 [{Mn(CO)~3~}~2~{\m-(\h^5^-C~6~H~6~-\h^5^-C~6~H~6~)}] from CH~2~Cl~2~
 as a Mono-Solvate in the Rare Tetragonal Space Group
 <i>P</i>4~2~/<i>mbc</i>
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2992
_journal_page_last               2994
_journal_paper_doi               10.1107/S0108270196010815
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          '[Mn2 (C12 H12) (C O)6] , C H2 Cl2'
_chemical_formula_moiety         'C18 H12 Mn2 O6,C H2 Cl2'
_chemical_formula_sum            'C19 H14 Cl2 Mn2 O6'
_chemical_formula_weight         519.08
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           135
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4c 2ab'
_symmetry_space_group_name_H-M   'P 42/m b c'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.529(4)
_cell_length_b                   12.529(4)
_cell_length_c                   12.635(8)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    233(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      10
_cell_volume                     1983.4(15)
_computing_cell_refinement       'Siemens P3/PC'
_computing_data_collection       'Siemens P3/PC Software (Siemens, 1991)'
_computing_data_reduction        'SHELXTL5.2 (Siemens, 1994)'
_computing_molecular_graphics    SHELXTL5.2
_computing_publication_material  SHELXTL5.2
_computing_structure_refinement  SHELXTL5.2
_computing_structure_solution    SHELXTL5.2
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens P3'
_diffrn_measurement_method       '\w scans'
_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
_diffrn_reflns_av_sigmaI/netI    0.0362
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            845
_diffrn_reflns_theta_max         24.09
_diffrn_reflns_theta_min         2.30
_diffrn_standards_decay_%        <1
_diffrn_standards_interval_count 197
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.53
_exptl_absorpt_correction_T_max  0.79
_exptl_absorpt_correction_T_min  0.64
_exptl_absorpt_correction_type
'empirical via \Y scans (SHELXTL5.2; Siemens, 1994)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.738
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1040
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.63
_refine_diff_density_min         -0.63
_refine_ls_extinction_coef       0.0027(8)
_refine_ls_extinction_method     SHELXTL5.2
_refine_ls_goodness_of_fit_all   1.062
_refine_ls_goodness_of_fit_obs   1.092
_refine_ls_hydrogen_treatment    'noref; solvent H atoms not included'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     78
_refine_ls_number_reflns         835
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.097
_refine_ls_restrained_S_obs      1.092
_refine_ls_R_factor_all          0.0835
_refine_ls_R_factor_obs          0.052
_refine_ls_shift/esd_max         -0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0637P)^2^+7.9153P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.155
_refine_ls_wR_factor_obs         0.1253
_reflns_number_observed          577
_reflns_number_total             836
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            bk1272.cif
_cod_data_source_block           global
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
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 'Tetragonal' changed to 'tetragonal'
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:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0637P)^2^+7.9153P] 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^)+(0.0637P)^2^+7.9153P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               2005725