"Two-in-one" organic-inorganic hybrid Mn<sup>II</sup> complexes exhibiting dual-emissive phosphorescence.
Berezin, Alexey S.; Samsonenko, Denis G.; Brel, Valery K.; Artem'ev, Alexander V.; Dalton transactions (Cambridge, England : 2003) 47 (2018) 7306–7315; doi:10.1039/c8dt01041b

data_7046221
_publ_section_title
;
 &quot;Two-in-one&quot; organic-inorganic hybrid Mn<sup>II</sup> complexes
 exhibiting dual-emissive phosphorescence.
;
_journal_issue                   21
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7306
_journal_page_last               7315
_journal_paper_doi               10.1039/c8dt01041b
_journal_volume                  47
_journal_year                    2018
_chemical_absolute_configuration unk
_chemical_formula_sum            'C82 H78 Br4 Mn2 N2 O6 P6'
_chemical_formula_weight         1802.80
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2017-09-25 deposited with the CCDC.
2018-05-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 111.152(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.8009(5)
_cell_length_b                   26.2459(8)
_cell_length_c                   13.8906(4)
_cell_measurement_reflns_used    7425
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      28.32
_cell_measurement_theta_min      3.78
_cell_volume                     4012.4(3)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_molecular_graphics    'ShelXle (H\"ubschle, 2011)'
_computing_publication_material  'CIFTAB-2017 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2017 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT-2014 (Sheldrick, 2015)'
_diffrn_ambient_temperature      130(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.6168
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Xcalibur, AtlasS2'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0212
_diffrn_reflns_av_unetI/netI     0.0368
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            19220
_diffrn_reflns_point_group_measured_fraction_full 0.726
_diffrn_reflns_point_group_measured_fraction_max 0.716
_diffrn_reflns_theta_full        25.500
_diffrn_reflns_theta_max         26.022
_diffrn_reflns_theta_min         3.395
_diffrn_source                   'sealed X-ray tube'
_exptl_absorpt_coefficient_mu    2.479
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.84240
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.492
_exptl_crystal_description       block
_exptl_crystal_F_000             1824
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.913
_refine_diff_density_min         -0.565
_refine_diff_density_rms         0.068
_refine_ls_abs_structure_details
;
 Flack x determined using 2862 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.007(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     921
_refine_ls_number_reflns         11315
_refine_ls_number_restraints     73
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0382
_refine_ls_R_factor_gt           0.0323
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0266P)^2^+3.2373P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0667
_refine_ls_wR_factor_ref         0.0694
_reflns_Friedel_coverage         0.409
_reflns_Friedel_fraction_full    0.442
_reflns_Friedel_fraction_max     0.426
_reflns_number_gt                10383
_reflns_number_total             11315
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c8dt01041b2.cif
_cod_data_source_block           an-9
_cod_depositor_comments
'Adding full bibliography for 7046219--7046222.cif.'
_cod_database_code               7046221
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_min   0.382
_shelx_estimated_absorpt_t_max   0.739
_shelx_res_checksum              24609