Five transition metal coordination polymers driven by a semirigid trifunctional nicotinic acid ligand: selective adsorption and magnetic properties
Bai, Nannan; Gao, Ruicheng; Wang, Haihua; Wu, Yunlong; Hou, Lei; Wang, Yao-Yu; CrystEngComm 20 (2018) 5726–; doi:10.1039/C8CE01003J

data_7231493
_publ_section_title
;
 Five transition metal coordination polymers driven by a semirigid
 trifunctional nicotinic acid ligand: selective adsorption and magnetic
 properties
;
_journal_issue                   38
_journal_name_full               CrystEngComm
_journal_page_first              5726
_journal_paper_doi               10.1039/C8CE01003J
_journal_volume                  20
_journal_year                    2018
_chemical_formula_moiety         '0.5(C76 H60 Cd6 N8 O32)'
_chemical_formula_sum            'C38 H30 Cd3 N4 O16'
_chemical_formula_weight         1135.86
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2017-05-05
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
;
_audit_update_record
;
2017-12-31 deposited with the CCDC.
2018-08-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 131.327(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   31.709(9)
_cell_length_b                   7.843(2)
_cell_length_c                   21.873(6)
_cell_measurement_reflns_used    4432
_cell_measurement_temperature    100
_cell_measurement_theta_max      28.224
_cell_measurement_theta_min      2.579
_cell_volume                     4084.9(19)
_computing_cell_refinement       'SAINT V8.18C (?, 2016)'
_computing_data_reduction        'SAINT V8.18C (?, 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    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0401
_diffrn_reflns_av_unetI/netI     0.0503
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            10020
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.679
_diffrn_reflns_theta_min         2.579
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.625
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5766
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0768 before and 0.0570 after correction.
The Ratio of minimum to maximum transmission is 0.7732.
The \l/2 correction factor is 0.0015.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.847
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2232
_refine_diff_density_max         1.101
_refine_diff_density_min         -0.451
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     396
_refine_ls_number_reflns         3820
_refine_ls_number_restraints     96
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0391
_refine_ls_R_factor_gt           0.0318
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0407P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0790
_refine_ls_wR_factor_ref         0.0837
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3268
_reflns_number_total             3820
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8ce01003j2.cif
_cod_data_source_block           1_CCDC1
_cod_depositor_comments
'Adding full bibliography for 7231489--7231493.cif.'
_cod_original_cell_volume        4085.1(19)
_cod_database_code               7231493
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid body (RIGU) restrains
 O8, O8A, N2A, C15A, C17A, C18A, C16A, C19A, C15, C16, C17, C18, N2, C19
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3. Others
 Sof(O4A)=Sof(O7A)=Sof(O6A)=Sof(O5A)=Sof(O8A)=Sof(N2A)=Sof(C15A)=Sof(C17A)=
 Sof(H17A)=Sof(H17B)=Sof(C18A)=Sof(H18A)=Sof(H18B)=Sof(C16A)=Sof(H16A)=
 Sof(H16B)=Sof(C19A)=Sof(H19A)=Sof(H19B)=Sof(H19C)=1-FVAR(1)
 Sof(O4)=Sof(O5)=Sof(O6)=Sof(O7)=Sof(O8)=Sof(C15)=Sof(C16)=Sof(H16C)=Sof(H16D)=
 Sof(C17)=Sof(H17C)=Sof(H17D)=Sof(C18)=Sof(H18C)=Sof(H18D)=Sof(N2)=Sof(C19)=
 Sof(H19D)=Sof(H19E)=Sof(H19F)=FVAR(1)
 Sof(O2A)=Sof(O1A)=1-FVAR(2)
 Sof(O1)=Sof(O2)=FVAR(2)
4.a Riding coordinates:
 C19(H19D,H19E,H19F)
4.b Secondary CH2 refined with riding coordinates:
 C17A(H17A,H17B), C18A(H18A,H18B), C16A(H16A,H16B), C16(H16C,H16D), C17(H17C,
 H17D), C18(H18C,H18D)
4.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C11(H11), C9(H9), C5(H5), C6(H6), C13(H13)
4.d Idealised Me refined as rotating group:
 C19A(H19A,H19B,H19C)
;
_shelx_res_checksum              4859
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'