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_7231492
_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         'C14 H7 Cu N O7, C5 H9 N O'
_chemical_formula_sum            'C19 H16 Cu N2 O8'
_chemical_formula_weight         463.88
_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   geom
_audit_creation_date             2017-09-04
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2015.08.17 svn.r3210 for OlexSys, GUI svn.r5083)
;
_audit_update_record
;
2017-12-31 deposited with the CCDC.
2018-08-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.263(12)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.390(8)
_cell_length_b                   9.643(6)
_cell_length_c                   15.340(10)
_cell_measurement_reflns_used    4325
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.77
_cell_measurement_theta_min      2.66
_cell_volume                     1955(2)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XH (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  Bruker
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1072
_diffrn_reflns_av_unetI/netI     0.1512
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            11802
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.227
_diffrn_reflns_theta_min         1.541
_exptl_absorpt_coefficient_mu    1.168
_exptl_crystal_density_diffrn    1.576
_exptl_crystal_description       Green
_exptl_crystal_F_000             948
_refine_diff_density_max         0.900
_refine_diff_density_min         -0.672
_refine_diff_density_rms         0.125
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.973
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     264
_refine_ls_number_reflns         4686
_refine_ls_number_restraints     41
_refine_ls_restrained_S_all      0.980
_refine_ls_R_factor_all          0.1472
_refine_ls_R_factor_gt           0.0681
_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^)+(0.0887P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1546
_refine_ls_wR_factor_ref         0.2017
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2394
_reflns_number_total             4686
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8ce01003j2.cif
_cod_data_source_block           4
_cod_depositor_comments
'Adding full bibliography for 7231489--7231493.cif.'
_cod_database_code               7231492
_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, All O(H) groups
2. Restrained distances
 N1-C19
 1.45 with sigma of 0.02
3. Rigid bond restraints
 C15, C16, C17, C18, N1
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
C15 \\sim C16 \\sim C17 \\sim C18 \\sim N1: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08
5.a Secondary CH2 refined with riding coordinates:
 C16(H16A,H16B), C17(H17A,H17B), C18(H18A,H18B)
5.b Aromatic/amide H refined with riding coordinates:
 C8(H8), C3(H3), C4(H4A), C6(H6), C12(H12), C9(H9)
5.c Fitted pentagon refined as free rotating group:
 C15(C16,C17,C18,N1)
5.d Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C)
5.e Idealised tetrahedral OH refined as rotating group:
 O4(H4)
;
_shelx_res_checksum              98359
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'