Structures and photocatalytic properties of two Mn(II)-based coordination polymers
Yuan, Fei; Yu, Hong-Shuai; Yuan, Chun-Mei; Zhou, Chun-Sheng; Li, Fei; Lu, Yu-Jiao; Ling, Xin-Yu; Wang, Jun; Singh, Amita; Kumar, Abhinav; Inorganica Chimica Acta 499 (2020) 119189–; doi:10.1016/j.ica.2019.119189

data_1565684
_publ_section_title
;
 Structures and photocatalytic properties of two Mn(II)-based coordination
 polymers
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              119189
_journal_paper_doi               10.1016/j.ica.2019.119189
_journal_volume                  499
_journal_year                    2020
_chemical_formula_moiety         'C32 H28 Mn N4 O4'
_chemical_formula_sum            'C32 H28 Mn N4 O4'
_chemical_formula_weight         587.52
_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'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                90
_cell_angle_beta                 97.393(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.4628(4)
_cell_length_b                   10.6899(4)
_cell_length_c                   30.5521(15)
_cell_measurement_reflns_used    2151
_cell_measurement_temperature    250.00(10)
_cell_measurement_theta_max      72.0650
_cell_measurement_theta_min      4.3640
_cell_volume                     2741.0(2)
_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  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      250.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.6525
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_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   -114.00 -16.00   1.00    6.44    --  -40.08 -38.00-120.00   98
  2  \w   -114.00 -16.00   1.00    6.44    --  -40.08 -38.00 -30.00   98
  3  \w    103.00 171.00   1.00   15.00    --  105.48 138.00  78.00   68
  4  \w     44.00 100.00   1.00   15.00    --  105.48-125.00 -90.00   56
  5  \w    153.00 178.00   1.00   15.00    --  105.48  61.00-150.00   25
  6  \w     34.00 126.00   1.00   15.00    --  105.48 -45.00  60.00   92
  7  \w    104.00 178.00   1.00   15.00    --  105.48 125.00-180.00   74
  8  \w     77.00 132.00   1.00   15.00    --  105.48  61.00-150.00   55
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0580391000
_diffrn_orient_matrix_UB_12      0.1007132000
_diffrn_orient_matrix_UB_13      -0.0344666000
_diffrn_orient_matrix_UB_21      0.0260169000
_diffrn_orient_matrix_UB_22      -0.0914320000
_diffrn_orient_matrix_UB_23      -0.0373968000
_diffrn_orient_matrix_UB_31      -0.1720860000
_diffrn_orient_matrix_UB_32      -0.0476248000
_diffrn_orient_matrix_UB_33      -0.0009639000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0629
_diffrn_reflns_av_unetI/netI     0.0773
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            8276
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        66.592
_diffrn_reflns_theta_max         66.592
_diffrn_reflns_theta_min         4.386
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    4.291
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.46491
_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            yellow
_exptl_crystal_density_diffrn    1.424
_exptl_crystal_description       culumn
_exptl_crystal_F_000             1220
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.273
_refine_diff_density_min         -1.039
_refine_diff_density_rms         0.140
_refine_ls_extinction_coef       0.00017(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     371
_refine_ls_number_reflns         4758
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.1847
_refine_ls_R_factor_gt           0.1420
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1073P)^2^+54.1857P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3695
_refine_ls_wR_factor_ref         0.3996
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3149
_reflns_number_total             4758
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ICA-2020-499-119189.cif
_cod_data_source_block           5
_cod_database_code               1565684
_chemical_oxdiff_formula         'C11 H10 N O'
_chemical_oxdiff_usercomment     C4A-C4-MGCL2
_shelx_estimated_absorpt_t_max   0.627
_shelx_estimated_absorpt_t_min   0.512
_exptl_absorpt_special_details   block
_reflns_odcompleteness_completeness 98.42
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.49
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C23(H23A,H23B), C20(H20A,H20B), C22(H22A,H22B), C21(H21A,H21B), C25(H25A,
 H25B), C24(H24A,H24B)
2.b Aromatic/amide H refined with riding coordinates:
 C31(H31), C15(H15), C16(H16), C9(H9), C29(H29), C10(H10), C19(H19), C1(H1),
 C27(H27), C8(H8), C5(H5), C17(H17), C2(H2), C28(H28), C3(H3), C6(H6)
;
_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 2.063
_oxdiff_exptl_absorpt_empirical_full_min 0.390