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_1565683
_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         'C60 H56 Mn2 N8 O8'
_chemical_formula_sum            'C60 H56 Mn2 N8 O8'
_chemical_formula_weight         1127.00
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_cell_angle_alpha                112.117(4)
_cell_angle_beta                 97.937(3)
_cell_angle_gamma                103.094(3)
_cell_formula_units_Z            2
_cell_length_a                   9.5607(4)
_cell_length_b                   17.4051(6)
_cell_length_c                   18.0161(7)
_cell_measurement_reflns_used    4040
_cell_measurement_temperature    250.00(10)
_cell_measurement_theta_max      73.0820
_cell_measurement_theta_min      4.7300
_cell_volume                     2621.0(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)'
_computing_structure_solution    'ShelXT (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 0.991
_diffrn_measured_fraction_theta_max 0.991
_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   -108.00 -15.00   1.00    3.18    --  -39.95 -57.00 150.00   93
  2  \w    -91.00 -53.00   1.00    3.18    --  -39.95 125.00   0.00   38
  3  \w    -64.00  33.00   1.00    3.18    --  -39.95  57.00 -60.00   97
  4  \w    -64.00  34.00   1.00    3.18    --  -39.95  38.00  90.00   98
  5  \w     32.00 117.00   1.00   12.71    --  105.48-125.00  90.00   85
  6  \w     77.00 163.00   1.00   12.71    --  105.48  61.00-150.00   86
  7  \w     41.00  70.00   1.00   12.71    --  105.48-125.00-150.00   29
  8  \w     80.00 118.00   1.00   12.71    --  105.48  30.00 -90.00   38
  9  \w     36.00 138.00   1.00   12.71    --  105.48 -77.00  90.00  102
 10  \w     93.00 118.00   1.00   12.71    --  105.48-125.00-150.00   25
 11  \w     26.00 151.00   1.00   12.71    --  105.48 -15.00-150.00  125
;
_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      -0.0249280000
_diffrn_orient_matrix_UB_12      0.0891759000
_diffrn_orient_matrix_UB_13      0.0419547000
_diffrn_orient_matrix_UB_21      0.1382429000
_diffrn_orient_matrix_UB_22      0.0285751000
_diffrn_orient_matrix_UB_23      0.0704953000
_diffrn_orient_matrix_UB_31      0.0969047000
_diffrn_orient_matrix_UB_32      0.0357105000
_diffrn_orient_matrix_UB_33      -0.0482748000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0291
_diffrn_reflns_av_unetI/netI     0.0462
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            14900
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        66.598
_diffrn_reflns_theta_max         66.598
_diffrn_reflns_theta_min         4.735
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    4.460
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.65410
_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_density_diffrn    1.428
_exptl_crystal_description       block
_exptl_crystal_F_000             1172
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.658
_refine_diff_density_min         -0.639
_refine_diff_density_rms         0.057
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     703
_refine_ls_number_reflns         9187
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0692
_refine_ls_R_factor_gt           0.0495
_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^)+(0.0659P)^2^+0.9115P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1215
_refine_ls_wR_factor_ref         0.1375
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7025
_reflns_number_total             9187
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ICA-2020-499-119189.cif
_cod_data_source_block           2
_cod_original_cell_volume        2620.94(19)
_cod_database_code               1565683
_chemical_oxdiff_usercomment     C4A-C4-MGCL2
_shelx_estimated_absorpt_t_max   0.617
_shelx_estimated_absorpt_t_min   0.501
_reflns_odcompleteness_completeness 86.01
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(O3) \\sim Ueq, Uanis(O4) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
3.a Secondary CH2 refined with riding coordinates:
 C18(H18A,H18B), C19(H19A,H19B), C20(H20A,H20B), C28(H28A,H28B), C29(H29A,
 H29B), C30(H30A,H30B), C31(H31A,H31B), C32(H32A,H32B), C33(H33A,H33B),
 C58(H58A,H58B), C59(H59A,H59B), C60(H60A,H60B)
3.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C7(H7), C8(H8), C9(H9), C10(H10), C13(H13),
 C14(H14), C15(H15), C17(H17), C23(H23), C25(H25), C26(H26), C27(H27), C35(H35),
  C36(H36), C37(H37), C39(H39), C41(H41), C42(H42), C43(H43), C44(H44),
 C47(H47), C48(H48), C49(H49), C50(H50), C53(H53), C55(H55), C56(H56), C57(H57)
;
_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 1.490
_oxdiff_exptl_absorpt_empirical_full_min 0.707