Intense photo- and tribo-luminescence of three tetrahedral manganese(ii) dihalides with chelating bidentate phosphine oxide ligand.
Chen, Jun; Zhang, Qing; Zheng, Fa-Kun; Liu, Zhi-Fa; Wang, Shuai-Hua; Wu, A-Qing; Guo, Guo-Cong; Dalton transactions (Cambridge, England : 2003) 44 (2015) 3289–3294; doi:10.1039/c4dt03694h

data_7033488
_publ_section_title
;
 Intense photo- and tribo-luminescence of three tetrahedral manganese(ii)
 dihalides with chelating bidentate phosphine oxide ligand.
;
_journal_issue                   7
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3289
_journal_page_last               3294
_journal_paper_doi               10.1039/c4dt03694h
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'C38 H34 Cl2 Mn O4 P2'
_chemical_formula_sum            'C38 H34 Cl2 Mn O4 P2'
_chemical_formula_weight         742.43
_chemical_melting_point          ?
_chemical_name_common            '[MnCl2(DPEPO)].EtOH'
_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
_audit_creation_method           SHELXL-97
_audit_update_record
;
2014-10-24 deposited with the CCDC.
2015-01-05 downloaded from the CCDC.
;
_cell_angle_alpha                107.779(6)
_cell_angle_beta                 90.856(5)
_cell_angle_gamma                93.551(4)
_cell_formula_units_Z            2
_cell_length_a                   9.623(4)
_cell_length_b                   12.807(5)
_cell_length_c                   15.196(6)
_cell_measurement_reflns_used    4532
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.5437
_cell_measurement_theta_min      2.4968
_cell_volume                     1778.8(12)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.957
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measurement_device_type  'Saturn70 (4x4 bin mode)'
_diffrn_measurement_method       CCD_Profile_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  0.0299
_diffrn_reflns_av_sigmaI/netI    0.0424
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            12736
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.12
_exptl_absorpt_coefficient_mu    0.650
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8847
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sphere (Rigaku CrystalClear)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.386
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             766
_exptl_crystal_size_max          0.3100
_exptl_crystal_size_mid          0.2800
_exptl_crystal_size_min          0.2500
_refine_diff_density_max         0.561
_refine_diff_density_min         -0.716
_refine_diff_density_rms         0.183
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     424
_refine_ls_number_reflns         6013
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0583
_refine_ls_R_factor_gt           0.0434
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1200P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1337
_refine_ls_wR_factor_ref         0.1627
_reflns_number_gt                5040
_reflns_number_total             6013
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt03694h3.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not
given.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed
to 'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2935 2014-11-11 08:27:57Z andrius 

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 

 Adding full bibliography for 7033488--7033490.cif.
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7033488