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_7045137
_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, C3 H6 O'
_chemical_formula_sum            'C51 H52 Cl2 Mn N10 O'
_chemical_formula_weight         946.86
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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
;
2017-06-27 deposited with the CCDC.
2017-12-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 115.383(17)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.279(4)
_cell_length_b                   13.195(4)
_cell_length_c                   20.968(7)
_cell_measurement_reflns_used    5462
_cell_measurement_temperature    298
_cell_measurement_theta_max      24.39
_cell_measurement_theta_min      2.44
_cell_volume                     4819(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    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      298
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_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  0.0587
_diffrn_reflns_av_unetI/netI     0.0476
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            14805
_diffrn_reflns_point_group_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        25.740
_diffrn_reflns_theta_max         25.740
_diffrn_reflns_theta_min         1.956
_exptl_absorpt_coefficient_mu    0.434
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6442
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2012/1 (Bruker,2012) was used for absorption correction. wR2(int) was 0.0661 before and 0.0481 after correction. The Ratio of minimum to maximum transmission is 0.8643. The \l/2 correction factor is 0.0015.'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.305
_exptl_crystal_description       prism
_exptl_crystal_F_000             1980
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.340
_refine_diff_density_min         -0.335
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     314
_refine_ls_number_reflns         4523
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.0654
_refine_ls_R_factor_gt           0.0446
_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^)+(0.0640P)^2^+3.6240P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1181
_refine_ls_wR_factor_ref         0.1296
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3391
_reflns_number_total             4523
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt04535b2.cif
_cod_data_source_block           hmm357_2_1
_cod_depositor_comments
'Adding full bibliography for 7045136--7045137.cif.'
_cod_original_cell_volume        4819(3)
_cod_database_code               7045137
_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. Others
 Fixed Sof: O1A(0.5) C1A(0.5) H1AA(0.5) H1AB(0.5) H1AC(0.5) C2A(0.5) C3A(0.5)
 H3AA(0.5) H3AB(0.5) H3AC(0.5)
3.a Secondary CH2 refined with riding coordinates:
 C161(H16A,H16B), C162(H16C,H16D), C163(H16E,H16F), C164(H16G,H16H), C165(H16I,
 H16J)
3.b Aromatic/amide H refined with riding coordinates:
 C12(H12), C15(H15), C17(H17), C112(H112), C113(H113), C114(H114), C115(H115),
 C116(H116), C132(H132), C133(H133), C134(H134), C135(H135), C136(H136)
3.c Idealised Me refined as rotating group:
 C1A(H1AA,H1AB,H1AC), C3A(H3AA,H3AB,H3AC)
;
_shelx_res_checksum              6079
_olex2_submission_special_instructions 'No special instructions were received'