Solvent-controlled metal coordination polymers of Co(ii) with different topological structures and properties
Ma, Zhi Long; Wang, Meng Chen; Tian, Li; Liu, Zhong Yi; CrystEngComm 23 (2021) 7253–7261; doi:10.1039/D1CE01093J

data_7243499
_publ_section_title
;
 Solvent-controlled metal coordination polymers of Co(ii) with different
 topological structures and properties
;
_journal_issue                   41
_journal_name_full               CrystEngComm
_journal_page_first              7253
_journal_page_last               7261
_journal_paper_doi               10.1039/D1CE01093J
_journal_volume                  23
_journal_year                    2021
_chemical_formula_moiety         'C36 H22 Co3 N18 O14'
_chemical_formula_sum            'C36 H22 Co3 N18 O14'
_chemical_formula_weight         1107.50
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_block_doi                 10.5517/ccdc.csd.cc28lmdx
_audit_creation_date             2021-07-15
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-08-16 deposited with the CCDC.	2021-09-07 downloaded from the CCDC.
;
_cell_angle_alpha                71.806(6)
_cell_angle_beta                 86.047(6)
_cell_angle_gamma                88.735(6)
_cell_formula_units_Z            1
_cell_length_a                   10.3709(7)
_cell_length_b                   10.4034(8)
_cell_length_c                   13.8572(9)
_cell_measurement_reflns_used    3445
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4130
_cell_measurement_theta_min      2.4270
_cell_volume                     1416.96(18)
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_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    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2740
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w    -41.00 -15.00   1.00   44.58    --  -10.61  77.00  90.00   26
  2  \w     -7.00  28.00   1.00   44.58    --  -10.61 -99.00-120.00   35
  3  \w     -9.00  51.00   1.00   44.58    --   11.47 -99.00  30.00   60
  4  \w     -2.00  86.00   1.00   44.58    --   11.47  38.00 -90.00   88
  5  \w    -68.00  39.00   1.00   44.58    --   11.47 -19.00  90.00  107
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0010484000
_diffrn_orient_matrix_UB_12      -0.0636640000
_diffrn_orient_matrix_UB_13      0.0385914000
_diffrn_orient_matrix_UB_21      0.0680284000
_diffrn_orient_matrix_UB_22      -0.0050789000
_diffrn_orient_matrix_UB_23      -0.0075433000
_diffrn_orient_matrix_UB_31      0.0084268000
_diffrn_orient_matrix_UB_32      0.0327360000
_diffrn_orient_matrix_UB_33      0.0370043000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0402
_diffrn_reflns_av_unetI/netI     0.0733
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            10585
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.004
_diffrn_reflns_theta_max         25.004
_diffrn_reflns_theta_min         1.968
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.936
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.74859
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            violet
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.298
_exptl_crystal_description       block
_exptl_crystal_F_000             557
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.16
_platon_squeeze_details
;
TITL A210714C         P -1         R = 0.14
CELL   10.3709   10.4034   13.8572     71.81     86.05     88.74
SPGR P-1
C101 0.057 0.662 0.202 !       9.29 eA-3
C102 0.030 0.689 0.294 !       5.73 eA-3
C103 0.574 0.656 0.089 !       4.04 eA-3
C104 0.551 0.801 0.024 !       3.38 eA-3
C105 0.105 0.590 0.263 !       3.29 eA-3
C106 0.080 0.462 0.258 !       2.71 eA-3
C107 0.720 0.661 0.137 !       2.19 eA-3
C108 0.223 0.660 0.174 !       2.19 eA-3
C109 0.907 0.402 0.037 !       1.97 eA-3
C110 0.694 0.687 0.037 !       1.86 eA-3
C111 0.853 0.417 0.033 !       1.83 eA-3
C112 0.273 0.408 0.008 !       1.63 eA-3
C113 0.662 0.585 0.027 !       1.40 eA-3
C114 0.394 0.629 0.113 !       1.36 eA-3
C115 0.249 0.781 0.198 !       1.22 eA-3
C116 0.439 0.587 0.059 !       1.16 eA-3
C117 0.504 0.532 0.039 !       1.14 eA-3
C118 0.317 0.659 0.125 !       1.09 eA-3
C119 0.113 0.631 0.131 !       1.08 eA-3
Q120 0.997 0.060 0.477 !       1.08 eA-3
Q121 0.156 0.370 0.096 !       1.07 eA-3
C122 0.966 0.340 0.133 !       1.06 eA-3
Q123 0.272 0.558 0.205 !       0.97 eA-3
Q124 0.453 0.718 0.405 !       0.95 eA-3
Q125 0.293 0.350 0.476 !       0.95 eA-3
Q126 0.029 0.969 0.484 !       0.95 eA-3
C127 0.090 0.424 0.061 !       0.93 eA-3
Q128 0.430 0.439 0.391 !       0.93 eA-3
C129 0.328 0.561 0.114 !       0.92 eA-3
C130 0.844 0.692 0.149 !       0.91 eA-3
C131 1.000 0.500 0.000 !       0.90 eA-3
Q132 0.414 0.529 0.406 !       0.88 eA-3
Q133 0.819 0.185 0.419 !       0.87 eA-3
Q134 0.400 0.399 0.043 !       0.86 eA-3
Q135 0.484 0.496 0.329 !       0.86 eA-3
Q136 0.118 0.756 0.419 !       0.85 eA-3
C137 0.749 0.500 0.122 !       0.83 eA-3
C138 0.883 0.594 0.149 !       0.82 eA-3
Q139 0.836 0.588 0.428 !       0.82 eA-3
Q140 0.694 0.342 0.027 !       0.81 eA-3
Q141 0.501 0.217 0.163 !       0.79 eA-3
C142 0.927 0.551 0.008 !       0.79 eA-3
Q143 1.003 0.434 0.353 !       0.78 eA-3
Q144 0.453 0.221 0.354 !       0.78 eA-3
Q145 0.770 0.565 0.486 !       0.78 eA-3
Q146 0.341 0.441 0.092 !       0.78 eA-3
Q147 0.759 0.374 0.419 !       0.77 eA-3
Q148 0.595 0.338 0.021 !       0.76 eA-3
Q149 0.504 0.308 0.038 !       0.75 eA-3
C150 0.896 0.475 0.154 !       0.74 eA-3
C151 0.667 0.435 0.039 !       0.74 eA-3
C152 0.638 0.401 0.030 !       0.73 eA-3
C153 0.891 0.588 0.251 !       0.73 eA-3
Q154 0.091 0.729 0.040 !       0.73 eA-3
Q155 0.440 0.283 0.333 !       0.72 eA-3
Q156 0.663 0.405 0.111 !       0.72 eA-3
C157 0.072 0.662 0.063 !       0.71 eA-3
Q158 0.750 0.598 0.419 !       0.70 eA-3
Q159 0.993 0.032 0.095 !       0.68 eA-3
C160 0.835 0.563 0.081 !       0.68 eA-3
C161 0.116 0.466 0.093 !       0.68 eA-3
Q162 0.123 0.163 0.280 !       0.68 eA-3
C163 0.061 0.537 0.105 !       0.67 eA-3
C164 1.008 0.494 0.057 !       0.67 eA-3
Q165 0.102 0.031 0.328 !       0.67 eA-3
Q166 0.225 0.046 0.021 !       0.67 eA-3
Q167 0.105 0.716 0.458 !       0.67 eA-3
Q168 0.785 0.311 0.112 !       0.67 eA-3
Q169 0.930 0.529 0.328 !       0.67 eA-3
Q170 0.465 0.560 0.148 !       0.67 eA-3
Q171 0.435 0.125 0.376 !       0.66 eA-3
Q172 0.877 1.000 0.021 !       0.64 eA-3
Q173 0.767 0.507 0.268 !       0.64 eA-3
Q174 0.222 0.315 0.140 !       0.64 eA-3
Q175 0.157 0.154 0.167 !       0.64 eA-3
Q176 0.471 0.502 0.122 !       0.64 eA-3
Q177 0.866 0.253 0.328 !       0.63 eA-3
Q178 0.909 0.310 0.493 !       0.62 eA-3
Q179 0.443 0.226 0.223 !       0.62 eA-3
Q180 0.604 0.474 0.099 !       0.62 eA-3
C181 0.894 0.666 0.060 !       0.60 eA-3
Q182 0.690 0.877 0.407 !       0.60 eA-3
Q183 0.997 0.041 0.312 !       0.60 eA-3
Q184 0.217 0.651 0.025 !       0.60 eA-3
Q185 0.794 0.278 0.065 !       0.60 eA-3
Q186 0.431 0.714 0.348 !       0.59 eA-3
Q187 0.437 0.089 0.461 !       0.58 eA-3
Q188 0.525 0.224 0.068 !       0.58 eA-3
Q189 0.567 0.437 0.133 !       0.57 eA-3
Q190 0.718 0.344 0.472 !       0.57 eA-3
Q191 0.819 0.884 0.481 !       0.57 eA-3
Q192 0.741 0.286 0.381 !       0.57 eA-3
Q193 0.160 0.182 0.469 !       0.57 eA-3
Q194 0.149 0.463 0.360 !       0.57 eA-3
Q195 0.709 0.161 0.098 !       0.57 eA-3
Q196 0.682 0.281 0.123 !       0.57 eA-3
Q197 0.119 0.152 0.200 !       0.55 eA-3
Q198 0.748 0.439 0.340 !       0.55 eA-3
Q199 0.977 0.468 0.402 !       0.55 eA-3
;
_refine_diff_density_max         0.558
_refine_diff_density_min         -0.523
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     338
_refine_ls_number_reflns         4995
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.0758
_refine_ls_R_factor_gt           0.0523
_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^)+(0.0886P)^2^+0.9055P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1420
_refine_ls_wR_factor_ref         0.1571
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3605
_reflns_number_total             4995
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1ce01093j2.cif
_cod_data_source_block           a210714c_sq
_cod_depositor_comments
'Adding full bibliography for 7243497--7243499.cif.'
_cod_original_cell_volume        1416.97(18)
_cod_database_code               7243499
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.865
_shelx_estimated_absorpt_t_min   0.850
_reflns_odcompleteness_completeness 99.86
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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. Restrained distances
 N8-N7 = N8A-N7A
 1.36 with sigma of 0.01
 N8A-C14A = N8-C14
 1.32 with sigma of 0.01
 N9-C14 = N9A-C14A
 1.34 with sigma of 0.01
 N9-C13 = N9A-C13A
 1.33 with sigma of 0.01
 N7-C13 = N7A-C13A
 1.3 with sigma of 0.01
 N7-C15 = N7A-C15
 1.44 with sigma of 0.01
 C9-C10
 2.12 with sigma of 0.005
 C14-C13
 2.12 with sigma of 0.005
3. Uiso/Uaniso restraints and constraints
Uanis(N7) = Uanis(N7A)
Uanis(N8A) = Uanis(N8)
Uanis(C14A) = Uanis(C14)
Uanis(N9) = Uanis(N9A)
Uanis(C13) = Uanis(C13A)
4. Others
 Sof(N7A)=Sof(N8A)=Sof(C14A)=Sof(H14A)=Sof(N9A)=Sof(C13A)=Sof(H13A)=1-FVAR(1)
 Sof(N7)=Sof(N8)=Sof(N9)=Sof(C13)=Sof(H13)=Sof(C14)=Sof(H14)=FVAR(1)
5.a Riding coordinates:
 O7(H7A,H7B)
5.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C5(H5), C8(H8), C9(H9), C10(H10), C13(H13), C14(H14),
 C16(H16), C14A(H14A), C13A(H13A)
;
_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.419
_oxdiff_exptl_absorpt_empirical_full_min 0.546