The influence of coordination modes and active sites of a 5-(triazol-1-yl) nicotinic ligand on the assembly of diverse MOFs
Yan, Yang-Tian; Zhang, Si-Si; Yang, Guo-Ping; Zhang, Wen-Yan; Zhang, Fang; Cao, Feng; Yang, Rui-Feng; Wang, Yao-Yu; Dalton Trans.  (2017) –; doi:10.1039/C7DT01523B

data_7043554
_publ_section_title
;
 The influence of coordination modes and active sites of a
 5-(triazol-1-yl) nicotinic ligand on the assembly of diverse MOFs
;
_journal_name_full               'Dalton Trans.'
_journal_paper_doi               10.1039/C7DT01523B
_journal_year                    2017
_chemical_formula_moiety
'C9.5 H9.5 Co1 N5 O4.5, Cl0.5, C3 H7 N1 O1, 2(H2 O)'
_chemical_formula_sum            'C12.5 H20.5 Cl0.5 Co N6 O7.5'
_chemical_formula_weight         451.50
_space_group_crystal_system      trigonal
_space_group_IT_number           152
_space_group_name_Hall           'P 31 2"'
_space_group_name_H-M_alt        'P 31 2 1'
_symmetry_space_group_name_Hall  'P 31 2"'
_symmetry_space_group_name_H-M   'P 31 2 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2017-06-03
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_audit_update_record
;
2017-06-16 deposited with the CCDC.
2017-06-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   17.377(10)
_cell_length_b                   17.377(10)
_cell_length_c                   10.730(6)
_cell_measurement_reflns_used    3758
_cell_measurement_temperature    100
_cell_measurement_theta_max      24.285
_cell_measurement_theta_min      2.331
_cell_volume                     2806(3)
_computing_cell_refinement       'SAINT V8.18C (Bruker, 2016)'
_computing_data_collection       'SAINT V8.18C (Bruker, 2016)'
_computing_data_reduction        'SAINT V8.18C (Bruker, 2016)'
_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      100
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0806
_diffrn_reflns_av_unetI/netI     0.0765
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            15040
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_min         1.353
_exptl_absorpt_coefficient_mu    1.041
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6159
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2008/1 (Bruker,2008) was used for absorption correction. wR2(int) was 0.0991 before and 0.0860 after correction. The Ratio of minimum to maximum transmission is 0.8259. The \l/2 correction factor is 0.0015.'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.603
_exptl_crystal_description       plate
_exptl_crystal_F_000             1398
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.281
_refine_diff_density_min         -0.552
_refine_diff_density_rms         0.113
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.07(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     234
_refine_ls_number_reflns         3845
_refine_ls_number_restraints     88
_refine_ls_restrained_S_all      1.097
_refine_ls_R_factor_all          0.0647
_refine_ls_R_factor_gt           0.0563
_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^)+(0.0987P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1522
_refine_ls_wR_factor_ref         0.1569
_reflns_Friedel_coverage         0.819
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                3300
_reflns_number_total             3845
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt01523b2.cif
_cod_data_source_block           4
_cod_original_cell_volume        2806(4)
_cod_original_formula_sum        'C12.50 H20.50 Cl0.50 Co N6 O7.50'
_cod_database_code               7043554
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.894
_shelx_estimated_absorpt_t_min   0.811
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.93(4)
 0.07(4)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
3. Restrained distances
 C1-N2
 1.3 with sigma of 0.02
 N2-C3
 1.3 with sigma of 0.02
 N2-C2
 1.3 with sigma of 0.02
 C1-O3
 1.2 with sigma of 0.02
4. Rigid bond restraints
 N1
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 O1, N1, O2
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 O3, N2, C1, C2, C3
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 N4, C11A, N5, C10A, N7, C11, N7A, C10
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
5. Uiso/Uaniso restraints and constraints
Uanis(O2) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(N7A) \\sim Ueq, Uanis(C11) \\sim Ueq, Uanis(C10) \\sim Ueq, Uanis(Cl1)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(N2) \\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(C1) \\sim
Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
6. Others
 Sof(C11)=Sof(H11)=Sof(N7A)=Sof(C10)=Sof(H10)=1-FVAR(1)
 Sof(C11A)=Sof(H11A)=Sof(C10A)=Sof(H10A)=Sof(N7)=FVAR(1)
 Fixed Sof: H3A(0.5) H3B(0.5) N2(0.5) C1(0.5) H1(0.5) C2(0.5) H2A(0.5)
 H2B(0.5) H2C(0.5) C3(0.5) H3C(0.5) H3D(0.5) H3E(0.5)
7.a Riding coordinates:
 O3(H3A,H3B), C2(H2A,H2B,H2C), C3(H3C,H3D,H3E)
7.b Aromatic/amide H refined with riding coordinates:
 C11A(H11A), C8(H8), C6(H6), C4(H4), C10A(H10A), C1(H1), C11(H11), C10(H10)
;
_shelx_res_checksum              42391
_shelx_fab_checksum              37688
_olex2_submission_special_instructions 'No special instructions were received'