Four new metal-organic frameworks based on diverse secondary building units: sensing and magnetic properties.
Yan, Yang-Tian; Zhang, Wen-Yan; Zhang, Fang; Cao, Feng; Yang, Rui-Feng; Wang, Yao-Yu; Hou, Lei; Dalton transactions (Cambridge, England : 2003) 47 (2018) 1682–1692; doi:10.1039/c7dt04696k

data_7045170
_publ_section_title
;
 Four new metal-organic frameworks based on diverse secondary building
 units: sensing and magnetic properties.
;
_journal_issue                   5
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1682
_journal_page_last               1692
_journal_paper_doi               10.1039/c7dt04696k
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety         'C46 H42 Mn5 O32, 6(H2 O)'
_chemical_formula_sum            'C46 H54 Mn5 O38'
_chemical_formula_weight         1489.59
_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'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2017-04-16
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5335)
;
_cell_angle_alpha                90
_cell_angle_beta                 95.535(8)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   17.715(8)
_cell_length_b                   21.652(10)
_cell_length_c                   7.406(4)
_cell_measurement_reflns_used    2581
_cell_measurement_temperature    100
_cell_measurement_theta_max      23.797
_cell_measurement_theta_min      2.208
_cell_volume                     2827(2)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_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    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0464
_diffrn_reflns_av_unetI/netI     0.0581
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            15114
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         1.489
_exptl_absorpt_coefficient_mu    1.195
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.750
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1518
_refine_diff_density_max         1.040
_refine_diff_density_min         -0.438
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     432
_refine_ls_number_reflns         5497
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0661
_refine_ls_R_factor_gt           0.0452
_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^)+(0.0520P)^2^+2.3743P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1069
_refine_ls_wR_factor_ref         0.1203
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4071
_reflns_number_total             5497
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt04696k1.cif
_cod_data_source_block           4
_cod_depositor_comments
'Adding full bibliography for 7045167--7045170.cif.'
_cod_database_code               7045170
_shelx_shelxl_version_number     2014/7
_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. Uiso/Uaniso restraints and constraints
Uanis(O18A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O18) \\sim Ueq, Uanis(O19A) \\sim Ueq, Uanis(O19) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
3. Others
 Sof(O19A)=Sof(H19C)=Sof(H19D)=1-FVAR(1)
 Sof(O19)=Sof(H19A)=Sof(H19B)=FVAR(1)
 Sof(O8A)=Sof(O18A)=Sof(H18A)=Sof(H18B)=1-FVAR(2)
 Sof(O8)=Sof(O18)=Sof(H18C)=Sof(H18D)=FVAR(2)
4.a Riding coordinates:
 O7(H7A,H7B), O12(H12A,H12B), O13(H13A,H13B), O14(H14A,H14B), O15(H15A,H15B),
 O16(H16A,H16B), O18A(H18A,H18B), O17(H17A,H17B), O18(H18C,H18D), O19(H19A,
 H19B), O19A(H19C,H19D)
4.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C6(H6), C9(H9), C11(H11), C13(H13), C15(H15), C16(H16),
 C18(H18)
;
_shelx_res_checksum              98957
_shelx_hkl_checksum              20755
_olex2_submission_special_instructions 'No special instructions were received'