A new strategy to obtain tetranuclear cobalt(ii) metal-organic frameworks based on the [Co4(μ3-OH)2] cluster: synthesis, structures and properties.
Li, Ke; Lv, Xiu-Xiu; Shi, Lu-Lu; Liu, Lu; Li, Bao-Long; Wu, Bing; Dalton transactions (Cambridge, England : 2003) 45 (2016) 15078–15088; doi:10.1039/c6dt02895k

data_7040334
_publ_section_title
;
 A new strategy to obtain tetranuclear cobalt(ii) metal-organic frameworks
 based on the [Co4(\m3-OH)2] cluster: synthesis, structures and
 properties.
;
_journal_issue                   38
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15078
_journal_page_last               15088
_journal_paper_doi               10.1039/c6dt02895k
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety         '0.5(C60 H48 Co8 N12 O32)'
_chemical_formula_sum            'C30 H24 Co4 N6 O16'
_chemical_formula_weight         960.27
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2016-06-27
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Olex2 1.2-alpha
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_audit_update_record
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2016-06-27 deposited with the CCDC.
2016-08-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.876(5)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.1845(4)
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_cell_length_c                   10.7070(6)
_cell_measurement_reflns_used    3279
_cell_measurement_temperature    223.01(10)
_cell_measurement_theta_max      28.4120
_cell_measurement_theta_min      3.5220
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_computing_cell_refinement
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
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_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
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_computing_data_reduction
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
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_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
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_diffrn_detector_area_resol_mean 10.4471
_diffrn_measured_fraction_theta_full 0.999
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_diffrn_measurement_details
;
  1 omega  -24.00   92.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       13.6514   19.0000  150.0000 116

  2 omega  -15.00   88.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       13.6514   57.0000 -180.0000 103

  3 omega  -38.00  -13.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      -14.4327  -37.0000 -150.0000 25
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_diffrn_orient_matrix_UB_23      -0.0160906000
_diffrn_orient_matrix_UB_31      0.0223681000
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_diffrn_orient_matrix_UB_33      0.0215768000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.0504
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_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            12768
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.599
_diffrn_reflns_theta_min         2.826
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.530
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.91169
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear dark red'
_exptl_crystal_density_diffrn    1.432
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_refine_ls_restrained_S_all      0.974
_refine_ls_R_factor_all          0.0573
_refine_ls_R_factor_gt           0.0378
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_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0393P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_number_total             4668
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6dt02895k2.cif
_cod_data_source_block           3_sq
_cod_depositor_comments
;Adding full bibliography for 7040332--7040334.cif.

 Adding full bibliography for 7040332--7040334.cif.
;
_cod_original_cell_volume        2227.56(18)
_cod_database_code               7040334
_shelx_estimated_absorpt_t_max   0.750
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_reflns_odcompleteness_completeness 99.83
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.42
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All O(H) groups, All O(H,H) groups
2. Restrained distances
 H7-O7
 0.9 with sigma of 0.02
 H8A-O8
 0.9 with sigma of 0.02
 H8B-O8
 0.9 with sigma of 0.02
 H8A-H8B
 1.4 with sigma of 0.02
3.a Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B)
3.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C8(H8), C10(H10), C12(H12)
;
_shelx_res_checksum              68985
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_olex2_submission_special_instructions 'No special instructions were received'