Solvent-dependent variations of both structure and catalytic performance in three manganese coordination polymers.
Kang, Xiao-Min; Wang, Wen-Min; Yao, Lin-Hong; Ren, Hong-Xia; Zhao, Bin; Dalton transactions (Cambridge, England : 2003) 47 (2018) 6986–6994; doi:10.1039/c8dt01103f

data_7046112
_publ_section_title
;
 Solvent-dependent variations of both structure and catalytic performance
 in three manganese coordination polymers.
;
_journal_issue                   20
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6986
_journal_page_last               6994
_journal_paper_doi               10.1039/c8dt01103f
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety         '0.5(C46 H35 Mn2 N6 O12)'
_chemical_formula_sum            'C23 H17.5 Mn N3 O6'
_chemical_formula_weight         486.84
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2018-01-12
_audit_creation_method
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5335)
;
_audit_update_record
;
2018-02-01 deposited with the CCDC.
2018-04-26 downloaded from the CCDC.
;
_cell_angle_alpha                80.625(3)
_cell_angle_beta                 74.837(3)
_cell_angle_gamma                73.183(3)
_cell_formula_units_Z            4
_cell_length_a                   11.3671(5)
_cell_length_b                   11.6113(3)
_cell_length_c                   20.9861(7)
_cell_measurement_reflns_used    7537
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.7260
_cell_measurement_theta_min      3.6840
_cell_volume                     2547.69(16)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.2116
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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    -44.00  49.00   1.00    7.50    --  -19.25  37.00  60.00   93
  2  \w     18.00  61.00   1.00    7.50    --   18.94 -99.00  90.00   43
  3  \w    -68.00  -6.00   1.00    7.50    --  -19.25 -57.00 -90.00   62
  4  \w    -56.00  51.00   1.00    7.50    --  -19.25   0.00-180.00  107
  5  \w    -72.00  11.00   1.00    7.50    --  -19.25 -77.00-180.00   83
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0389130000
_diffrn_orient_matrix_UB_12      0.0014554000
_diffrn_orient_matrix_UB_13      -0.0324676000
_diffrn_orient_matrix_UB_21      0.0525203000
_diffrn_orient_matrix_UB_22      -0.0047030000
_diffrn_orient_matrix_UB_23      0.0134372000
_diffrn_orient_matrix_UB_31      0.0144142000
_diffrn_orient_matrix_UB_32      -0.0639135000
_diffrn_orient_matrix_UB_33      0.0016019000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0208
_diffrn_reflns_av_unetI/netI     0.0359
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            16905
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.010
_diffrn_reflns_theta_max         25.010
_diffrn_reflns_theta_min         2.986
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.557
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.86987
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.269
_exptl_crystal_F_000             998
_platon_squeeze_details
;
TITL P151204D2 in P-1
CELL   11.3671   11.6113   20.9861     80.63     74.84     73.18
SPGR P-1
C101 0.360 0.614 0.327 !       8.26 eA-3
C102 0.937 0.063 0.405 !       8.04 eA-3
C103 0.123 0.320 0.301 !       7.99 eA-3
C104 0.191 0.790 0.410 !       7.89 eA-3
C105 0.298 0.492 0.238 !       6.85 eA-3
C106 0.453 0.232 0.254 !       6.53 eA-3
C107 0.329 0.246 0.096 !       6.31 eA-3
C108 0.844 0.678 0.016 !       5.30 eA-3
C109 0.970 0.581 0.018 !       2.77 eA-3
C110 1.000 0.500 0.000 !       2.74 eA-3
C111 0.591 0.421 0.015 !       2.58 eA-3
C112 0.250 0.500 0.111 !       2.27 eA-3
Q113 0.657 0.086 0.090 !       0.71 eA-3
C114 0.381 0.517 0.054 !       0.65 eA-3
C115 0.302 0.570 0.046 !       0.58 eA-3
;
_refine_diff_density_max         0.900
_refine_diff_density_min         -0.425
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     603
_refine_ls_number_reflns         8927
_refine_ls_number_restraints     37
_refine_ls_restrained_S_all      102.250
_refine_ls_R_factor_all          0.0528
_refine_ls_R_factor_gt           0.0419
_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^)+(0.0625P)^2^+0.8339P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1135
_refine_ls_wR_factor_ref         0.1213
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7182
_reflns_number_total             8927
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt01103f2.cif
_cod_data_source_block           p151204d2_sq
_cod_depositor_comments
'Adding full bibliography for 7046112--7046114.cif.'
_cod_original_cell_volume        2547.68(16)
_cod_original_formula_sum        'C23 H17.50 Mn N3 O6'
_cod_database_code               7046112
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         'C Mn'
_chemical_oxdiff_usercomment     'KXM-DATP K18'
_reflns_odcompleteness_completeness 99.85
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 O4AA-O6
 3 with sigma of 0.02
 O5AA_$1-O5AA_$53 = O5AA_$62-O5AA_$44 = O5AA_$21-O5AA_$13 = O5AA_$38-O5AA_$51 =
  O5AA_$9-O5AA_$57 = O5AA_$65-O5AA_$49 = O5AA-O5AA_$28 = O5AA_$20-O5AA_$43 =
 O5AA_$55-O5AA_$17 = O5AA_$60-O5AA_$7 = O5AA_$34-O5AA_$27 = O5AA_$48-O5AA_$59 =
 O5AA_$24-O5AA_$63 = O5AA_$15-O5AA_$4 = O5AA_$33-O5AA_$52 = O5AA_$30-O5AA_$66 =
 O5AA_$22-O5AA_$12 = O5AA_$39-O5AA_$56 = O5AA_$36-O5AA_$8 = O5AA_$29-O5AA_$2 =
 O5AA_$6-O5AA_$41 = O5AA_$16-O5AA_$35 = O5AA_$10-O5AA_$14 = O5AA_$46-O5AA_$23 =
 O5AA_$40-O5AA_$18 = O5AA_$50-O5AA_$3 = O5AA_$45-O5AA_$25 = O5AA_$54-O5AA_$11 =
 O5AA_$5-O5AA_$31 = O5AA_$58-O5AA_$19 = O5AA_$37-O5AA_$61 = O5AA_$26-O5AA_$42 =
 O5AA_$64-O5AA_$32 = O5AA_$47-O5AA_$67
 2.5 with sigma of 0.02
 H4AA-O4AA
 0.82 with sigma of 0.02
 H2B_$2-H47
 2.2 with sigma of 0.02
3.a Rotating group:
 O22(H22A,H22B), O24(H24A,H24B), O2(H2A,H2B), O1(H1A,H1B)
3.b Aromatic/amide H refined with riding coordinates:
 C44(H44), C46(H46), C47(H47), C50(H50), C59(H59), C81(H81), C89(H89),
 C98(H98), C103(H103), C105(H105), C107(H107), C115(H115), C117(H117),
 C119(H119), C124(H124), C126(H126), C127(H127), C130(H130), C132(H132),
 C133(H133), C136(H136), C137(H137), C139(H139), C141(H141), C143(H143),
 C145(H145)
;
_platon_squeeze_void_probe_radius 1.20
_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 1.212
_oxdiff_exptl_absorpt_empirical_full_min 0.678