Temperature- and excitation wavelength-dependent emission in a manganese(ii) complex.
Berezin, Alexey S.; Vinogradova, Katerina A.; Nadolinny, Vladimir A.; Sukhikh, Taisiya S.; Krivopalov, Viktor P.; Nikolaenkova, Elena B.; Bushuev, Mark B.; Dalton transactions (Cambridge, England : 2003) 47 (2018) 1657–1665; doi:10.1039/c7dt04535b

data_7045136
_publ_section_title
;
 Temperature- and excitation wavelength-dependent emission in a
 manganese(ii) complex.
;
_journal_issue                   5
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1657
_journal_page_last               1665
_journal_paper_doi               10.1039/c7dt04535b
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety         'C48 H46 Cl2 Mn N10, C2 H6 O, H2 O'
_chemical_formula_sum            'C50 H54 Cl2 Mn N10 O2'
_chemical_formula_weight         952.87
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2017-06-27
_audit_creation_method
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_audit_update_record
;
2017-12-18 deposited with the CCDC.
2017-12-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.5090(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.6451(3)
_cell_length_b                   17.7149(5)
_cell_length_c                   23.7054(7)
_cell_measurement_reflns_used    7183
_cell_measurement_temperature    150
_cell_measurement_theta_max      23.43
_cell_measurement_theta_min      2.30
_cell_volume                     4791.9(2)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0831
_diffrn_reflns_av_unetI/netI     0.0666
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            59487
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.689
_diffrn_reflns_theta_max         25.689
_diffrn_reflns_theta_min         1.446
_exptl_absorpt_coefficient_mu    0.438
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.5896
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2012/1 (Bruker,2012) was used for absorption correction. wR2(int) was 0.0749 before and 0.0632 after correction. The Ratio of minimum to maximum transmission is 0.7911. The \l/2 correction factor is 0.0015.'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.317
_exptl_crystal_description       plate
_exptl_crystal_F_000             1984
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.798
_refine_diff_density_min         -0.508
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     582
_refine_ls_number_reflns         9107
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.1062
_refine_ls_R_factor_gt           0.0582
_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^)+(0.0700P)^2^+4.4330P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1331
_refine_ls_wR_factor_ref         0.1563
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5862
_reflns_number_total             9107
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt04535b2.cif
_cod_data_source_block           mbb159
_cod_depositor_comments
'Adding full bibliography for 7045136--7045137.cif.'
_cod_database_code               7045136
_shelx_shelxl_version_number     2014/7
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C2E-C1E = O1E-C1E = C3E-C4E = O2E-C3E
 1.45 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uiso(O2E) = Uiso(O1E)
Uiso(C3E) = Uiso(C1E)
Uiso(C2E) = Uiso(C4E)
Uiso(O2W) = Uiso(O1W)
4. Others
 Sof(O1E)=Sof(C1E)=Sof(H1EA)=Sof(H1EB)=Sof(C2E)=Sof(H2EA)=Sof(H2EB)=Sof(H2EC)=
 1-FVAR(1)
 Sof(O2E)=Sof(C3E)=Sof(H3EA)=Sof(H3EB)=Sof(C4E)=Sof(H4EA)=Sof(H4EB)=Sof(H4EC)=
 FVAR(1)
 Sof(O2W)=1-FVAR(2)
 Sof(O1W)=FVAR(2)
5.a Secondary CH2 refined with riding coordinates:
 C161(H16A,H16B), C162(H16C,H16D), C163(H16E,H16F), C164(H16G,H16H), C165(H16I,
 H16J), C261(H26A,H26B), C262(H26C,H26D), C263(H26E,H26F), C264(H26G,H26H),
 C265(H26I,H26J), C3E(H3EA,H3EB), C1E(H1EA,H1EB)
5.b Aromatic/amide H refined with riding coordinates:
 C12(H12), C15(H15), C22(H22), C25(H25), C27(H27), C43(H43), C112(H112),
 C113(H113), C114(H114), C115(H115), C116(H116), C132(H132), C133(H133),
 C134(H134), C135(H135), C136(H136), C212(H212), C213(H213), C214(H214),
 C215(H215), C216(H216), C232(H232), C233(H233), C234(H234), C235(H235),
 C236(H236)
5.c Idealised Me refined as rotating group:
 C4E(H4EA,H4EB,H4EC), C2E(H2EA,H2EB,H2EC)
;
_shelx_res_checksum              74575
_olex2_submission_special_instructions 'No special instructions were received'