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_7045169
_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         '0.25(C184 H160 Co20 O124), 2(H2 O)'
_chemical_formula_sum            'C46 H44 Co5 O33'
_chemical_formula_weight         1419.46
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2016-12-13
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2016.11.30 svn.r3356 for OlexSys, GUI svn.r5269)
;
_cell_angle_alpha                90
_cell_angle_beta                 115.480(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   35.966(6)
_cell_length_b                   7.1675(12)
_cell_length_c                   22.077(4)
_cell_measurement_reflns_used    1674
_cell_measurement_temperature    100
_cell_measurement_theta_max      25.331
_cell_measurement_theta_min      2.821
_cell_volume                     5137.6(15)
_computing_cell_refinement       'SAINT V8.18C (?, 2016)'
_computing_data_reduction        'SAINT V8.18C (?, 2016)'
_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_temperature      100
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0738
_diffrn_reflns_av_unetI/netI     0.0981
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            13569
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         1.254
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.688
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5979
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0791 before and 0.0523 after correction.
The Ratio of minimum to maximum transmission is 0.8018.
The \l/2 correction factor is 0.0015.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.835
_exptl_crystal_description       block
_exptl_crystal_F_000             2876
_refine_diff_density_max         1.481
_refine_diff_density_min         -1.165
_refine_diff_density_rms         0.197
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     399
_refine_ls_number_reflns         5189
_refine_ls_number_restraints     129
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.1346
_refine_ls_R_factor_gt           0.0812
_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^)+(0.1592P)^2^+27.2704P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2305
_refine_ls_wR_factor_ref         0.2784
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3225
_reflns_number_total             5189
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt04696k1.cif
_cod_data_source_block           3
_cod_depositor_comments
'Adding full bibliography for 7045167--7045170.cif.'
_cod_database_code               7045169
_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(C4) \\sim Ueq, Uanis(O10) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(O10) \\sim Ueq, Uanis(O11) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
3. Rigid body (RIGU) restrains
 Co1A, Co1, O1, O2, O16A, O16, C1, C2, C3, C4, C5, C6, C7, C8
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Sof(Co1A)=Sof(O16)=Sof(H16C)=Sof(H16D)=0.5*(1-FVAR(2))
 Sof(Co1)=Sof(O16A)=Sof(H16A)=Sof(H16B)=0.5*FVAR(2)
5.a Riding coordinates:
 O6(H6A,H6B), O11(H11A,H11B), O13(H13A,H13B), O14(H14A,H14B), O16A(H16A,H16B),
 O16(H16C,H16D), O17(H17A,H17B)
5.b Rotating group:
 O10(H10A,H10B)
5.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C7(H7), C8(H8), C10(H10), C13(H13), C18(H18), C21(H21), C22(H22),
 C23(H23)
;
_shelx_res_checksum              60662
_shelx_hkl_checksum              49408
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'