A rare 3D chloro-laced Mn(II) metal-organic framework to show sensitive probing effect to Hg 2+
Ming, Mei; Bai, Na; Journal of Solid State Chemistry 254 (2017) 9–13; doi:10.1016/j.jssc.2017.07.003

data_1560359
_publ_contact_author_name
;
;
_publ_section_title
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 A rare 3D chloro-laced Mn(II) metal-organic framework to show sensitive
 probing effect to Hg 2+
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              9
_journal_page_last               13
_journal_paper_doi               10.1016/j.jssc.2017.07.003
_journal_volume                  254
_journal_year                    2017
_chemical_formula_moiety         'C18 H15 Cl2 Mn N3 O5, H2 O'
_chemical_formula_sum            'C18 H17 Cl2 Mn N3 O6'
_chemical_formula_weight         497.18
_space_group_crystal_system      orthorhombic
_space_group_IT_number           54
_space_group_name_Hall           '-P 2a 2ac'
_space_group_name_H-M_alt        'P c c a'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_date             2015-05-06
_audit_creation_method
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Olex2 1.2
(compiled 2014.11.28 svn.r3106 for OlexSys, GUI svn.r4959)
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_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   14.4985(5)
_cell_length_b                   12.2421(4)
_cell_length_c                   23.7660(5)
_cell_measurement_reflns_used    6780
_cell_measurement_temperature    173.00(10)
_cell_measurement_theta_max      74.3470
_cell_measurement_theta_min      4.7930
_cell_volume                     4218.3(2)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2008)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      173.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2740
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_details
;
  1 omega  -49.00   23.00   1.0000    3.2000
omega____ theta____ kappa____ phi______ frames
    -      -38.5000   38.0000  -90.0000 72

  2 omega  -89.00  -31.00   1.0000    3.2000
omega____ theta____ kappa____ phi______ frames
    -      -38.5000  125.0000  -60.0000 58

  3 omega -116.00   45.00   1.0000    3.2000
omega____ theta____ kappa____ phi______ frames
    -      -38.5000    0.0000 -120.0000 161

  4 omega   27.00   93.00   1.0000    3.2000
omega____ theta____ kappa____ phi______ frames
    -       42.9014 -125.0000  150.0000 66

  5 omega   37.00   98.00   1.0000   15.7900
omega____ theta____ kappa____ phi______ frames
    -      106.0351  -45.0000  150.0000 61

  6 omega   43.00   89.00   1.0000   15.7900
omega____ theta____ kappa____ phi______ frames
    -      106.0351  -45.0000   90.0000 46

  7 omega   37.00   97.00   1.0000   15.7900
omega____ theta____ kappa____ phi______ frames
    -      106.0351  -45.0000    0.0000 60

  8 omega   59.00   89.00   1.0000   15.7900
omega____ theta____ kappa____ phi______ frames
    -      106.0351  -30.0000  -90.0000 30

  9 omega   50.00   83.00   1.0000   15.7900
omega____ theta____ kappa____ phi______ frames
    -      106.0351  -94.0000  -90.0000 33

 10 omega   63.00  108.00   1.0000   15.7900
omega____ theta____ kappa____ phi______ frames
    -      106.0351 -125.0000 -120.0000 45

 11 omega   73.00  122.00   1.0000   15.7900
omega____ theta____ kappa____ phi______ frames
    -      106.0351 -125.0000 -180.0000 49

 12 omega   58.00   90.00   1.0000   15.7900
omega____ theta____ kappa____ phi______ frames
    -      106.0351  -30.0000 -180.0000 32

 13 omega  104.00  178.00   1.0000   15.7900
omega____ theta____ kappa____ phi______ frames
    -      106.0351   30.0000 -120.0000 74

 14 omega  101.00  170.00   1.0000   15.7900
omega____ theta____ kappa____ phi______ frames
    -      106.0351   45.0000 -180.0000 69

 15 omega   94.00  143.00   1.0000   15.7900
omega____ theta____ kappa____ phi______ frames
    -      106.0351  125.0000   60.0000 49

 16 omega   80.00  166.00   1.0000   15.7900
omega____ theta____ kappa____ phi______ frames
    -      106.0351   61.0000  120.0000 86

 17 omega   36.00  129.00   1.0000   15.7900
omega____ theta____ kappa____ phi______ frames
    -      106.0351  -77.0000    0.0000 93

 18 omega   47.00  122.00   1.0000   15.7900
omega____ theta____ kappa____ phi______ frames
    -      106.0351 -125.0000    0.0000 75
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0383152000
_diffrn_orient_matrix_UB_12      0.1171467000
_diffrn_orient_matrix_UB_13      -0.0036076000
_diffrn_orient_matrix_UB_21      0.0290067000
_diffrn_orient_matrix_UB_22      -0.0204789000
_diffrn_orient_matrix_UB_23      -0.0614566000
_diffrn_orient_matrix_UB_31      -0.0947596000
_diffrn_orient_matrix_UB_32      0.0412120000
_diffrn_orient_matrix_UB_33      -0.0202810000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0635
_diffrn_reflns_av_unetI/netI     0.0324
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            29112
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.452
_diffrn_reflns_theta_min         3.610
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    7.786
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.37491
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.566
_exptl_crystal_description       needle
_exptl_crystal_F_000             2024
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.308
_refine_diff_density_min         -1.056
_refine_diff_density_rms         0.130
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     273
_refine_ls_number_reflns         4287
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.1124
_refine_ls_R_factor_gt           0.0847
_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^)+(0.1237P)^2^+12.9403P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2238
_refine_ls_wR_factor_ref         0.2486
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2968
_reflns_number_total             4287
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            mmc2.cif
_cod_data_source_block           1
_cod_original_cell_volume        4218.2(2)
_cod_database_code               1560359
_chemical_oxdiff_formula         'C H O N Mn Cl'
_reflns_odcompleteness_completeness 99.95
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 C1-C7 = C1'-C7
 1.52 with sigma of 0.01
 C4-N1 = C4'-N1
 1.42 with sigma of 0.01
 Cl1-C2 = Cl1'-C2'
 1.77 with sigma of 0.01
3. Restrained planarity
 C1, C2, C3, C4, C5, C6, Cl1
 with sigma of 0.001
 C1', C2', C3', C4', C5', C6', Cl1'
 with sigma of 0.001
4. Uiso/Uaniso restraints and constraints
Uanis(Cl1) = Uanis(Cl1')
Uanis(C6) = Uanis(C6')
Uanis(C5) = Uanis(C5')
Uanis(C4) = Uanis(C4')
Uanis(C3) = Uanis(C3')
Uanis(C2) = Uanis(C2')
Uanis(C1) = Uanis(C1')
5. Others
 Sof(C1')=Sof(C2')=Sof(C3')=Sof(H3')=Sof(C4')=Sof(C5')=Sof(H5')=Sof(C6')=
 Sof(H6')=Sof(Cl1')=1-FVAR(1)
 Sof(C1)=Sof(C2)=Sof(C3)=Sof(H3)=Sof(C4)=Sof(C5)=Sof(H5)=Sof(C6)=Sof(H6)=
 Sof(Cl1)=FVAR(1)
6.a Riding coordinates:
 O6(H6A,H6B)
6.b Me refined with riding coordinates:
 C18(H18A,H18B,H18C)
6.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C6(H6), C3'(H3'), C5'(H5'), C6'(H6'), C9(H9), C12(H12),
 C13(H13)
6.d Fitted hexagon refined as free rotating group:
 C1(C2,C3,C4,C5,C6), C1'(C2',C3',C4',C5',C6')
6.e Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C17(H17A,H17B,H17C)
;
_shelx_shelxl_version_number     2014/7
_olex2_date_sample_data_collection 2015-05-05
_olex2_submission_special_instructions 'No special instructions were received'