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_7040332
_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         'C96 H120 Co8 N12 O33, 6(H2 O), 2(O)'
_chemical_formula_sum            'C96 H138 Co8 N12 O41'
_chemical_formula_weight         2587.62
_chemical_name_systematic
;
 ? 
;
_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
_atom_sites_solution_primary     direct
_audit_creation_date             2016-07-11
_audit_creation_method
;
Olex2 1.2-alpha
(compiled 2016.07.05 svn.r3305 for OlexSys, GUI svn.r5199)
;
_audit_update_record
;
2016-07-11 deposited with the CCDC.
2016-08-16 downloaded from the CCDC.
;
_cell_angle_alpha                99.925(3)
_cell_angle_beta                 92.684(3)
_cell_angle_gamma                109.885(3)
_cell_formula_units_Z            1
_cell_length_a                   12.4659(4)
_cell_length_b                   13.4443(5)
_cell_length_c                   17.4957(6)
_cell_measurement_reflns_used    9592
_cell_measurement_temperature    220(2)
_cell_measurement_theta_max      29.0290
_cell_measurement_theta_min      3.2720
_cell_volume                     2698.45(17)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_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    'XS (Sheldrick, 2008)'
_diffrn_ambient_temperature      220.15
_diffrn_detector_area_resol_mean 10.4471
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0380
_diffrn_reflns_av_unetI/netI     0.0548
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            27913
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.799
_diffrn_reflns_theta_min         2.821
_exptl_absorpt_coefficient_mu    1.291
_exptl_absorpt_correction_T_max  0.7823
_exptl_absorpt_correction_T_min  0.6262
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
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            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.592
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       bLOCK
_exptl_crystal_F_000             1342
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.608
_refine_diff_density_min         -0.560
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     775
_refine_ls_number_reflns         11472
_refine_ls_number_restraints     21
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0679
_refine_ls_R_factor_gt           0.0520
_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^)+(0.0500P)^2^+5.1602P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1243
_refine_ls_wR_factor_ref         0.1319
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9203
_reflns_number_total             11472
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6dt02895k2.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7040332--7040334.cif.

 Adding full bibliography for 7040332--7040334.cif.
;
_cod_original_cell_volume        2698.45(18)
_cod_database_code               7040332
_shelx_estimated_absorpt_t_max   0.782
_shelx_estimated_absorpt_t_min   0.626
_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
 H13-O13
 0.9 with sigma of 0.02
 H14-O14
 0.9 with sigma of 0.02
 C13-C23A
 1.52 with sigma of 0.02
 H15A-O15
 0.9 with sigma of 0.02
 H15B-O15
 0.9 with sigma of 0.02
 H15A-H15B
 1.4 with sigma of 0.02
 H16A-O16
 0.9 with sigma of 0.02
 H16B-O16
 0.9 with sigma of 0.02
 H16A-H16B
 1.4 with sigma of 0.02
 H17C-O17
 0.9 with sigma of 0.02
 H17D-O17
 0.9 with sigma of 0.02
 H17C-H17D
 1.4 with sigma of 0.02
 H18A-O18
 0.9 with sigma of 0.02
 H18B-O18
 0.9 with sigma of 0.02
 H18A-H18B
 1.4 with sigma of 0.02
 H19A-O19
 0.9 with sigma of 0.02
 H19B-O19
 0.9 with sigma of 0.02
 H19A-H19B
 1.4 with sigma of 0.02
 H14-O12_$1
 2.3 with sigma of 0.02
 H14-Co4
 2.5 with sigma of 0.02
 H17C-O7_$2
 2.3 with sigma of 0.02
3. Others
 Fixed Sof: O2A(0.6) O2B(0.4) O20(0.5) O21(0.5) O22(0.5) C23A(0.6) C23B(0.4)
4.a Ternary CH refined with riding coordinates:
 C18(H18), C21(H21), C30(H30), C32(H32), C41(H41), C45(H45)
4.b Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C8(H8A,H8B), C14(H14A,H14B), C15(H15C,H15D), C16(H16C,H16D),
 C17(H17A,H17B), C20(H20A,H20B), C22(H22A,H22B), C26(H26A,H26B), C27(H27A,H27B),
  C28(H28A,H28B), C31(H31A,H31B), C33(H33A,H33B), C34(H34A,H34B), C38(H38A,
 H38B), C39(H39A,H39B), C40(H40A,H40B), C42(H42A,H42B), C44(H44A,H44B),
 C46(H46A,H46B)
4.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C9(H9), C10(H10), C11(H11), C12(H12)
;
_shelx_res_checksum              93730
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'