Correlation of Structure and Triboluminescence for Tetrahedral Manganese(II) Compounds
F. Albert Cotton; Lee M. Daniels; Penglin Huang; Inorganic Chemistry 40 (2001) 3576–3578; doi:10.1021/ic0101836

data_4319955
_publ_section_title
;
 Correlation of Structure and Triboluminescence for Tetrahedral
 Manganese(II) Compounds
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3576
_journal_page_last               3578
_journal_paper_doi               10.1021/ic0101836
_journal_volume                  40
_journal_year                    2001
_chemical_compound_source        synthesis
_chemical_formula_structural     MnBr2(Ph3PO)2
_chemical_formula_sum            'C36 H30 Br2 Mn O2 P2'
_chemical_formula_weight         771.30
_chemical_name_systematic
;
  Mangnese dibromide bis(triphenyl phosphine oxide)
;
_space_group_IT_number           1
_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
_audit_creation_method           SHELXL
_cell_angle_alpha                65.323(11)
_cell_angle_beta                 63.493(12)
_cell_angle_gamma                89.44(2)
_cell_formula_units_Z            1
_cell_length_a                   9.9735(12)
_cell_length_b                   10.191(3)
_cell_length_c                   10.538(2)
_cell_measurement_reflns_used    165
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      41.6
_cell_measurement_theta_min      18.1
_cell_volume                     850.2(4)
_computing_cell_refinement       MADNES
_computing_data_collection       MADNES
_computing_data_reduction        PROCOR
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Nonius FAST'
_diffrn_measurement_method       'Ellipsoid-mask fitting'
_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  0.0312
_diffrn_reflns_av_sigmaI/netI    0.0368
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            3221
_diffrn_reflns_theta_max         22.32
_diffrn_reflns_theta_min         2.25
_diffrn_standards_number         'none (area detector data)'
_exptl_absorpt_coefficient_mu    2.863
_exptl_absorpt_correction_T_max  0.574
_exptl_absorpt_correction_T_min  0.426
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'pale green'
_exptl_crystal_density_diffrn    1.507
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             387
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.573
_refine_diff_density_min         -0.470
_refine_diff_density_rms         0.080
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.017(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.044
_refine_ls_goodness_of_fit_obs   1.033
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     388
_refine_ls_number_reflns         2778
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.043
_refine_ls_restrained_S_obs      1.032
_refine_ls_R_factor_all          0.0382
_refine_ls_R_factor_obs          0.0372
_refine_ls_shift/esd_max         -0.012
_refine_ls_shift/esd_mean        0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0748P)^2^+0.9693P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0991
_refine_ls_wR_factor_obs         0.0971
_reflns_number_observed          2735
_reflns_number_total             2778
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic0101836_4.cif
_cod_data_source_block           cmpd7
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z 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^)+(0.0748P)^2^+0.9693P] 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^)+(0.0748P)^2^+0.9693P] 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        850.1(3)
_cod_database_code               4319955