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_7224551
_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         'C48 H28 Co N10 O6, 2(H2 O)'
_chemical_formula_sum            'C48 H32 Co N10 O8'
_chemical_formula_weight         935.76
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                90
_cell_angle_beta                 103.876(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.6287(3)
_cell_length_b                   8.0502(2)
_cell_length_c                   23.5159(6)
_cell_measurement_reflns_used    4401
_cell_measurement_temperature    185.00(10)
_cell_measurement_theta_max      73.0210
_cell_measurement_theta_min      3.8460
_cell_volume                     2137.16(10)
_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    'ShelXS (Sheldrick, 2008)'
_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 0.975
_diffrn_measurement_details
;
  1 omega  -50.00   36.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.1492   38.0000   90.0000 86

  2 omega -116.00  -14.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.1492  -38.0000  -60.0000 102

  3 omega  -68.00   32.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.1492   77.0000  150.0000 100

  4 omega   97.00  178.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      106.2872   45.0000  -30.0000 81

  5 omega   32.00   94.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      106.2872  -45.0000 -120.0000 62

  6 omega   80.00  175.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      106.2872   45.0000 -120.0000 95

  7 omega   54.00   96.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      106.2872  -77.0000   60.0000 42

  8 omega   67.00   95.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      106.2872  -45.0000  -90.0000 28

  9 omega  112.00  138.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      106.2872  -77.0000   60.0000 26

 10 omega   37.00   86.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      106.2872  -30.0000   60.0000 49

 11 omega   35.00   74.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      106.2872  -45.0000  -30.0000 39
;
_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      0.0994039000
_diffrn_orient_matrix_UB_12      0.0862891000
_diffrn_orient_matrix_UB_13      0.0455606000
_diffrn_orient_matrix_UB_21      0.0924978000
_diffrn_orient_matrix_UB_22      -0.0702278000
_diffrn_orient_matrix_UB_23      -0.0307847000
_diffrn_orient_matrix_UB_31      -0.0133959000
_diffrn_orient_matrix_UB_32      0.1557885000
_diffrn_orient_matrix_UB_33      -0.0390856000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0286
_diffrn_reflns_av_unetI/netI     0.0393
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            8273
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.374
_diffrn_reflns_theta_min         3.873
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    3.734
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.48601
_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    1.454
_exptl_crystal_F_000             962
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.308
_refine_diff_density_min         -0.851
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     308
_refine_ls_number_reflns         4180
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0496
_refine_ls_R_factor_gt           0.0442
_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^)+(0.0760P)^2^+0.3080P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1167
_refine_ls_wR_factor_ref         0.1215
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3766
_reflns_number_total             4180
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6ce00104a2.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 7224550--7224552.cif.'
_cod_database_code               7224551
_shelxl_version_number           2013-4
_chemical_oxdiff_formula         'C H N O Co'
_reflns_odcompleteness_completeness 99.98
_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 Free rotating group:
 O0AA(H0AA,H0AB)
2.b Rotating group:
 O3(H3A,H3B)
2.c Aromatic/amide H refined with riding coordinates:
 C16(H16), C19(H19), C20(H20), C21(H21), C22(H22), C23(H23), C24(H24),
 C27(H27), C30(H30), C31(H31), C32(H32), C33(H33)
;
_shelx_res_checksum              35092
_olex2_submission_special_instructions 'No special instructions were received'