Room temperature phosphorescence of Mn(ii) and Zn(ii) coordination polymers for photoelectron response applications.
Yang, Xiao-Gang; Zhai, Zhi-Min; Lu, Xiao-Min; Zhao, Ying; Chang, Xin-Hong; Ma, Lu-Fang; Dalton transactions (Cambridge, England : 2003) 48 (2019) 10785–10789; doi:10.1039/c9dt02178g

data_7701497
_publ_section_title
;
 Room temperature phosphorescence of Mn(ii) and Zn(ii) coordination
 polymers for photoelectron response applications.
;
_journal_issue                   29
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10785
_journal_page_last               10789
_journal_paper_doi               10.1039/c9dt02178g
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety         'C8 H8 Mn0.5 N O5'
_chemical_formula_sum            'C8 H8 Mn0.5 N O5'
_chemical_formula_weight         225.63
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yac'
_space_group_name_H-M_alt        'P 1 2/n 1'
_symmetry_Int_Tables_number      13
_atom_sites_solution_primary     dual
_audit_creation_date             2018-08-13
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-05-19 deposited with the CCDC.	2019-06-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.909(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.0170(6)
_cell_length_b                   10.0069(8)
_cell_length_c                   11.4671(9)
_cell_measurement_reflns_used    1182
_cell_measurement_temperature    284(11)
_cell_measurement_theta_max      26.8240
_cell_measurement_theta_min      3.8140
_cell_volume                     802.25(11)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      284(11)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0584
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.9980
_diffrn_measured_fraction_theta_max 0.9980
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w    -77.00 -44.00   1.00    7.04    --  -13.80 -57.00-150.00   33
  2  \w    -52.00  28.00   1.00    7.04    --   14.82 -38.00 -30.00   80
  3  \w     -7.00  82.00   1.00    7.04    --   14.82  77.00 120.00   89
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'SuperNova, Single source at offset/far, EosS2'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0101379000
_diffrn_orient_matrix_UB_12      0.0447278000
_diffrn_orient_matrix_UB_13      -0.0470106000
_diffrn_orient_matrix_UB_21      -0.0566378000
_diffrn_orient_matrix_UB_22      -0.0429083000
_diffrn_orient_matrix_UB_23      -0.0381118000
_diffrn_orient_matrix_UB_31      -0.0834795000
_diffrn_orient_matrix_UB_32      0.0345517000
_diffrn_orient_matrix_UB_33      0.0137159000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0327
_diffrn_reflns_av_unetI/netI     0.0544
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            3094
_diffrn_reflns_theta_full        25.3500
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         3.28
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.892
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.78900
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.8679
_exptl_crystal_description       block
_exptl_crystal_F_000             462.9909
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.23
_refine_diff_density_max         1.0723
_refine_diff_density_min         -0.4791
_refine_diff_density_rms         0.1356
_refine_ls_d_res_high            0.8300
_refine_ls_d_res_low             6.2044
_refine_ls_goodness_of_fit_ref   1.0115
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    13
_refine_ls_number_parameters     134
_refine_ls_number_reflns         1473
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0115
_refine_ls_R_factor_all          0.0650
_refine_ls_R_factor_gt           0.0531
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0943P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1393
_refine_ls_wR_factor_ref         0.1490
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              6
_reflns_limit_h_min              -8
_reflns_limit_k_max              12
_reflns_limit_k_min              0
_reflns_limit_l_max              13
_reflns_limit_l_min              -6
_reflns_number_gt                1190
_reflns_number_total             1473
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            c9dt02178g2.cif
_cod_data_source_block           Mn-CP
_cod_original_sg_symbol_Hall     '-P 2yc (x-z,y,z)'
_cod_database_code               7701497
_chemical_oxdiff_formula         C1H1O1N1Mn1
_reflns_odcompleteness_completeness 99.62
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     25.30
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Rotating group:
 O5(H5a,H5b)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C6(H6), C4(H4)
2.c Idealised Me refined as rotating group:
 N1(H1a,H1b,H1c)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.292
_oxdiff_exptl_absorpt_empirical_full_min 0.855