Cobalt coordination polymers regulated by in situ ligand transformation
Huang, Tao; Wang, Yu-Ling; Yin, Qi; Karadeniz, Bahar; Li, Hong-Fang; Lü, Jian; Cao, Rong; CrystEngComm 18 (2016) 2742–; doi:10.1039/C6CE00104A

data_7224552
_publ_section_title
;
 Cobalt coordination polymers regulated by in situ ligand transformation
;
_journal_issue                   15
_journal_name_full               CrystEngComm
_journal_page_first              2742
_journal_paper_doi               10.1039/C6CE00104A
_journal_volume                  18
_journal_year                    2016
_chemical_formula_moiety         'C56 H34 Co3 N10 O12'
_chemical_formula_sum            'C56 H34 Co3 N10 O12'
_chemical_formula_weight         1215.72
_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
_audit_creation_date             2015-11-23
_audit_creation_method
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_audit_update_record
;
2015-12-02 deposited with the CCDC.
2016-03-07 downloaded from the CCDC.
;
_cell_angle_alpha                106.650(3)
_cell_angle_beta                 91.064(4)
_cell_angle_gamma                98.714(4)
_cell_formula_units_Z            1
_cell_length_a                   6.7020(3)
_cell_length_b                   11.4636(4)
_cell_length_c                   17.2245(6)
_cell_measurement_reflns_used    5288
_cell_measurement_temperature    185.00(10)
_cell_measurement_theta_max      73.1690
_cell_measurement_theta_min      4.1420
_cell_volume                     1250.54(9)
_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
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
;
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_environment      N~2~
_diffrn_ambient_temperature      185.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.5594
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_details
;
  1 omega  -95.00   -2.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.1492  125.0000  -30.0000 93

  2 omega  -86.00   41.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.1492   19.0000    0.0000 127

  3 omega  -50.00   36.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.1492   38.0000 -120.0000 86

  4 omega    1.00   82.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       40.1492  -99.0000   90.0000 81

  5 omega   23.00   97.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       40.1492 -125.0000 -120.0000 74

  6 omega   23.00   97.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       40.1492 -125.0000  150.0000 74

  7 omega   61.00  167.00   1.0000    2.5400
omega____ theta____ kappa____ phi______ frames
    -      106.2872  -15.0000  -60.0000 106

  8 omega   32.00   58.00   1.0000    2.5400
omega____ theta____ kappa____ phi______ frames
    -      106.2872  -15.0000  -60.0000 26

  9 omega  138.00  174.00   1.0000    2.5400
omega____ theta____ kappa____ phi______ frames
    -      106.2872  125.0000  -90.0000 36

 10 omega   49.00   90.00   1.0000    2.5400
omega____ theta____ kappa____ phi______ frames
    -      106.2872  -30.0000 -120.0000 41

 11 omega   38.00  120.00   1.0000    2.5400
omega____ theta____ kappa____ phi______ frames
    -      106.2872 -125.0000  150.0000 82

 12 omega   33.00   63.00   1.0000    2.5400
omega____ theta____ kappa____ phi______ frames
    -      106.2872  -45.0000 -150.0000 30

 13 omega   28.00   90.00   1.0000    2.5400
omega____ theta____ kappa____ phi______ frames
    -      106.2872  -30.0000   90.0000 62

 14 omega   31.00   78.00   1.0000    2.5400
omega____ theta____ kappa____ phi______ frames
    -      106.2872  -30.0000  150.0000 47

 15 omega   40.00  109.00   1.0000    2.5400
omega____ theta____ kappa____ phi______ frames
    -      106.2872  -94.0000 -150.0000 69

 16 omega   22.00  108.00   1.0000    2.5400
omega____ theta____ kappa____ phi______ frames
    -      106.2872  -94.0000  -60.0000 86

 17 omega   28.00   79.00   1.0000    2.5400
omega____ theta____ kappa____ phi______ frames
    -      106.2872  -30.0000  -60.0000 51

 18 omega   51.00   77.00   1.0000    2.5400
omega____ theta____ kappa____ phi______ frames
    -      106.2872  -30.0000    0.0000 26

 19 omega   69.00  139.00   1.0000    2.5400
omega____ theta____ kappa____ phi______ frames
    -      106.2872  -77.0000  -60.0000 70

 20 omega   94.00  122.00   1.0000    2.5400
omega____ theta____ kappa____ phi______ frames
    -      106.2872  125.0000  -90.0000 28
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0456026000
_diffrn_orient_matrix_UB_12      -0.1045301000
_diffrn_orient_matrix_UB_13      -0.0805073000
_diffrn_orient_matrix_UB_21      -0.2174644000
_diffrn_orient_matrix_UB_22      0.0268967000
_diffrn_orient_matrix_UB_23      -0.0049992000
_diffrn_orient_matrix_UB_31      0.0702999000
_diffrn_orient_matrix_UB_32      0.0925577000
_diffrn_orient_matrix_UB_33      -0.0473930000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0254
_diffrn_reflns_av_unetI/netI     0.0336
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            9370
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.241
_diffrn_reflns_theta_min         4.080
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    8.367
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.36625
_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_density_diffrn    1.614
_exptl_crystal_F_000             617
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.506
_refine_diff_density_min         -0.551
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     372
_refine_ls_number_reflns         4868
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0389
_refine_ls_R_factor_gt           0.0351
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0465P)^2^+0.8439P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0886
_refine_ls_wR_factor_ref         0.0909
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4481
_reflns_number_total             4868
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6ce00104a2.cif
_cod_data_source_block           3
_cod_depositor_comments
'Adding full bibliography for 7224550--7224552.cif.'
_cod_original_cell_volume        1250.53(9)
_cod_database_code               7224552
_shelxl_version_number           2013-4
_chemical_oxdiff_formula         'C H N O Co'
_reflns_odcompleteness_completeness 99.96
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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.a Rotating group:
 O3AA(H3AA,H3AB)
2.b Aromatic/amide H refined with riding coordinates:
 C12(H12), C22(H22), C25(H25), C27(H27), C28(H28), C31(H31), C32(H32),
 C34(H34), C35(H35), C36(H36), C37(H37), C40(H40), C5(H5), C6(H6)
;
_shelx_res_checksum              13952
_olex2_submission_special_instructions 'No special instructions were received'