Flexible and rigid dicarboxylic acids enable the assembly of achiral and chiral 3D Co(ii) metal-organic frameworks.
Gong, Chunhua; Guo, Haiyang; Zeng, Xianghua; Xu, Hao; Zeng, Qingdao; Zhang, Junyong; Xie, Jingli; Dalton transactions (Cambridge, England : 2003) 47 (2018) 6917–6923; doi:10.1039/c8dt00600h

data_7045958
_publ_section_title
;
 Flexible and rigid dicarboxylic acids enable the assembly of achiral and
 chiral 3D Co(ii) metal-organic frameworks.
;
_journal_issue                   20
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6917
_journal_page_last               6923
_journal_paper_doi               10.1039/c8dt00600h
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety         '0.25(C120 Co12 N88 O20)'
_chemical_formula_sum            'C30 Co3 N22 O5'
_chemical_formula_weight         925.31
_space_group_crystal_system      orthorhombic
_space_group_IT_number           63
_space_group_name_Hall           '-C 2c 2'
_space_group_name_H-M_alt        'C m c m'
_symmetry_space_group_name_Hall  '-C 2c 2'
_symmetry_space_group_name_H-M   'C m c m'
_atom_sites_solution_primary     iterative
_audit_creation_date             2016-04-14
_audit_creation_method
;
Olex2 1.2-alpha
(compiled 2016.02.24 svn.r3266 for OlexSys, GUI svn.r5155)
;
_audit_update_record
;
2018-02-03 deposited with the CCDC.
2018-03-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.5688(8)
_cell_length_b                   31.711(3)
_cell_length_c                   18.1864(15)
_cell_measurement_reflns_used    1826
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      71.5400
_cell_measurement_theta_min      4.8830
_cell_volume                     3788.3(7)
_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, 2015)'
_computing_structure_solution
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_diffrn_ambient_temperature      296(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0802
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_details
;
  1 omega   20.00  104.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       36.5827   57.0000  -30.0000 84

  2 omega  -31.00   53.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       36.5827  -57.0000   90.0000 84

  3 omega  -31.00   63.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       36.5827  -77.0000 -120.0000 94

  4 omega   -4.00   76.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       36.5827  -99.0000   30.0000 80

  5 omega   39.00  110.00   1.0000   50.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -95.0000  150.0000 71

  6 omega   91.00  176.00   1.0000   50.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   45.0000  150.0000 85

  7 omega   40.00   98.00   1.0000   50.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000 -180.0000 58

  8 omega   39.00  110.00   1.0000   50.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -95.0000  -30.0000 71

  9 omega   38.00   89.00   1.0000   50.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000  -30.0000 51

 10 omega   64.00   90.00   1.0000   50.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000   30.0000 26
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0780846000
_diffrn_orient_matrix_UB_12      -0.0348480000
_diffrn_orient_matrix_UB_13      0.0520239000
_diffrn_orient_matrix_UB_21      -0.0849719000
_diffrn_orient_matrix_UB_22      -0.0246351000
_diffrn_orient_matrix_UB_23      -0.0662659000
_diffrn_orient_matrix_UB_31      0.2042552000
_diffrn_orient_matrix_UB_32      -0.0233147000
_diffrn_orient_matrix_UB_33      -0.0076911000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0894
_diffrn_reflns_av_unetI/netI     0.0905
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.958
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            5930
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.958
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.531
_diffrn_reflns_theta_min         4.863
_diffrn_source                   'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    10.793
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.37746
_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            pink
_exptl_crystal_density_diffrn    1.622
_exptl_crystal_F_000             1820
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.931
_refine_diff_density_min         -0.615
_refine_diff_density_rms         0.120
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     198
_refine_ls_number_reflns         2024
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.1080
_refine_ls_R_factor_gt           0.0845
_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^)+(0.1080P)^2^+25.4340P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2132
_refine_ls_wR_factor_ref         0.2304
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1504
_reflns_number_total             2024
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt00600h2.cif
_cod_data_source_block           Compound_1
_cod_depositor_comments
'Adding full bibliography for 7045958--7045959.cif.'
_cod_database_code               7045958
_chemical_oxdiff_formula         'Co C H O N'
_exptl_absorpt_special_details   block
_reflns_odcompleteness_completeness 99.74
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Restrained planarity
 C2, C3, C4, C5, C6, C7
 with sigma of 0.1
2. Others
 Fixed Sof: Co2(0.25) O2(0.5) C14(0.5) C13(0.5) C4(0.5) C3(0.5)
;
_shelx_res_checksum              21825
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'