"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_7046219
_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_formula_sum            'C78 H78 Cl4 Mn2 O9 P6'
_chemical_formula_weight         1596.90
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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_audit_update_record
;
2017-10-19 deposited with the CCDC.
2018-05-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.638(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
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_cell_length_c                   29.2641(6)
_cell_measurement_reflns_used    12018
_cell_measurement_temperature    130(2)
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_cell_measurement_theta_min      3.54
_cell_volume                     7564.4(2)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
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_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 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0329
_diffrn_reflns_av_unetI/netI     0.0422
_diffrn_reflns_Laue_measured_fraction_full 0.997
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_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
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_diffrn_reflns_point_group_measured_fraction_full 0.997
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_diffrn_source                   'sealed X-ray tube'
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_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    1.402
_exptl_crystal_description       plate
_exptl_crystal_F_000             3304
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.21
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_refine_diff_density_max         2.613
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_refine_diff_density_rms         0.094
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_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.0737
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_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^)+(0.0867P)^2^+8.8661P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_refine_ls_wR_factor_ref         0.1535
_reflns_Friedel_coverage         0.000
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_reflns_threshold_expression     >2\s(I)
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_cod_data_source_block           an-1a
_cod_depositor_comments
'Adding full bibliography for 7046219--7046222.cif.'
_cod_database_code               7046219
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_min   0.869
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_shelx_res_checksum              83372