Applications of manganocene in the synthesis of Mn(II) amide and imide cages
Carmen Soria Alvarez; Alan Bashall; Andrew D. Bond; Dale Cave; Eilís A. Harron; Richard A. Layfield; Marta E. G. Mosquera; Mary McPartlin; Jeremy M. Rawson; Paul T. Wood; Dominic S. Wright; Dalton Trans.  (2003) 3002–3008; doi:10.1039/b303727b

data_7013036
_publ_section_title
;
 Applications of manganocene in the synthesis of Mn(II) amide and imide
 cages
;
_journal_issue                   15
_journal_name_full               'Dalton Trans.'
_journal_page_first              3002
_journal_page_last               3008
_journal_paper_doi               10.1039/b303727b
_journal_year                    2003
_chemical_formula_sum            'C42 H40 Mn2 N4'
_chemical_formula_weight         710.66
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 93.639(14)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   14.237(3)
_cell_length_b                   10.815(3)
_cell_length_c                   11.813(2)
_cell_measurement_temperature    223(2)
_cell_volume                     1815.2(7)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker XSCANS'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_measurement_device       'Bruker P4'
_diffrn_measurement_method       theta/2theta
_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  0.0220
_diffrn_reflns_av_sigmaI/netI    0.0335
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       1
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       1
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            3301
_diffrn_reflns_theta_max         23.00
_diffrn_reflns_theta_min         2.37
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.730
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.873
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            'dark res'
_exptl_crystal_density_diffrn    1.300
_exptl_crystal_F_000             740
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.508
_refine_diff_density_min         -0.303
_refine_diff_density_rms         0.050
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.069
_refine_ls_goodness_of_fit_obs   1.107
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         2522
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.069
_refine_ls_restrained_S_obs      1.107
_refine_ls_R_factor_all          0.0552
_refine_ls_R_factor_obs          0.0404
_refine_ls_shift/esd_max         0.323
_refine_ls_shift/esd_mean        0.049
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0440P)^2^+1.3501P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0999
_refine_ls_wR_factor_obs         0.0921
_reflns_number_observed          2043
_reflns_number_total             2522
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b303727b.txt
_cod_data_source_block           my491
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' tag value 'psi-scans' was replaced
with 'psi-scan' value.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0440P)^2^+1.3501P] 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^)+(0.0440P)^2^+1.3501P] 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        1815.2(6)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7013036