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_7243498
_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         'C24 H14 Co N12 O8'
_chemical_formula_sum            'C24 H14 Co N12 O8'
_chemical_formula_weight         657.40
_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     direct
_audit_block_doi                 10.5517/ccdc.csd.cc28lmfy
_audit_creation_date             2021-06-08
_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                73.713(3)
_cell_angle_beta                 84.815(3)
_cell_angle_gamma                79.798(3)
_cell_formula_units_Z            1
_cell_length_a                   7.1998(11)
_cell_length_b                   10.3460(16)
_cell_length_c                   12.6281(19)
_cell_measurement_reflns_used    2623
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.30
_cell_measurement_theta_min      2.29
_cell_volume                     887.8(2)
_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      296.15
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0249
_diffrn_reflns_av_unetI/netI     0.0487
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            5828
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.493
_diffrn_reflns_theta_min         1.682
_exptl_absorpt_coefficient_mu    0.540
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6157
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2012/1 (Bruker,2012) was used for absorption correction. wR2(int) was 0.1423 before and 0.0359 after correction. The Ratio of minimum to maximum transmission is 0.8257. The \l/2 correction factor is 0.0015.'
_exptl_crystal_colour            pink
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    1.230
_exptl_crystal_description       block
_exptl_crystal_F_000             333
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.18
_platon_squeeze_details
;
TITL N210607A         P -1         R = 0.10
CELL    7.1998   10.3460   12.6281     73.71     84.82     79.80
SPGR P-1
C101 0.875 0.909 0.423 !       5.49 eA-3
C102 0.786 0.905 0.487 !       3.07 eA-3
C103 0.834 0.816 0.371 !       2.84 eA-3
C104 0.067 0.147 0.443 !       1.82 eA-3
Q105 0.018 0.625 0.288 !       1.59 eA-3
C106 0.966 0.534 0.301 !       1.55 eA-3
C107 0.658 1.005 0.433 !       1.31 eA-3
Q108 0.487 0.307 0.298 !       1.11 eA-3
C109 0.899 0.065 0.423 !       1.08 eA-3
C110 0.987 0.314 0.331 !       0.99 eA-3
C111 1.000 0.404 0.408 !       0.94 eA-3
Q112 0.291 0.558 0.223 !       0.94 eA-3
Q113 0.539 0.537 0.180 !       0.93 eA-3
C114 1.009 0.528 0.466 !       0.85 eA-3
Q115 0.496 0.938 0.013 !       0.63 eA-3
Q116 0.327 0.383 0.277 !       0.63 eA-3
Q117 0.411 0.339 0.209 !       0.61 eA-3
C118 1.000 1.000 0.500 !       0.56 eA-3
Q119 0.533 1.001 0.044 !       0.54 eA-3
Q120 0.440 0.503 0.275 !       0.50 eA-3
;
_refine_diff_density_max         0.851
_refine_diff_density_min         -0.759
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     212
_refine_ls_number_reflns         3655
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.125
_refine_ls_R_factor_all          0.0464
_refine_ls_R_factor_gt           0.0394
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0429P)^2^+0.3957P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0964
_refine_ls_wR_factor_ref         0.0992
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3175
_reflns_number_total             3655
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1ce01093j2.cif
_cod_data_source_block           n210607a_sq
_cod_depositor_comments
'Adding full bibliography for 7243497--7243499.cif.'
_cod_database_code               7243498
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.909
_shelx_estimated_absorpt_t_min   0.891
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups
2. Restrained distances
 O3-C6 = O3A-C6
 1.2 with sigma of 0.01
 O4A-C6 = O4-C6
 1.26 with sigma of 0.005
3. Restrained planarity
 C5, C6, O3, O4
 with sigma of 0.001
 C5, C6, O3A, O4A
 with sigma of 0.001
4. Uiso/Uaniso restraints and constraints
Uanis(O3) \\sim Ueq, Uanis(O3A) \\sim Ueq, Uanis(O4A) \\sim Ueq, Uanis(O4)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.01
Uanis(O3A) = Uanis(O3)
Uanis(O4A) = Uanis(O4)
5. Others
 Sof(O3A)=Sof(O4A)=Sof(H4A)=1-FVAR(1)
 Sof(O3)=Sof(O4)=Sof(H4)=FVAR(1)
6.a Riding coordinates:
 O4(H4), O4A(H4A)
6.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C7(H7), C8(H8), C11(H11)
;
_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'