A series of coordination polymers constructed by the semi-rigid bifunctional ligand 5-((1H-1,2,4-triazol-1-yl)methoxy) isophthalic acid: syntheses, structures and the role of solvents
Yang, Yan; Yang, Jin; Du, Peng; Liu, Ying-Ying; Ma, Jian-Fang; CrystEngComm 16 (2014) 1136–; doi:10.1039/c3ce42048e

data_7213842
_publ_section_title
;
 A series of coordination polymers constructed by the semi-rigid
 bifunctional ligand 5-((1H-1,2,4-triazol-1-yl)methoxy) isophthalic acid:
 syntheses, structures and the role of solvents
;
_journal_issue                   6
_journal_name_full               CrystEngComm
_journal_page_first              1136
_journal_paper_doi               10.1039/c3ce42048e
_journal_volume                  16
_journal_year                    2014
_chemical_formula_moiety         'C44 H34 Co5 N12 O24, 4(C3 H7 N O)'
_chemical_formula_sum            'C56 H62 Co5 N16 O28'
_chemical_formula_weight         1701.87
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                65.776(6)
_cell_angle_beta                 86.620(3)
_cell_angle_gamma                83.387(4)
_cell_formula_units_Z            1
_cell_length_a                   11.0788(4)
_cell_length_b                   12.6965(10)
_cell_length_c                   12.7879(6)
_cell_measurement_reflns_used    3864
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.0759
_cell_measurement_theta_min      2.9422
_cell_volume                     1629.34(18)
_computing_cell_refinement
'CrysAlisPro(1.171.35.21) (Agilent Tech., 2012)'
_computing_data_collection
'CrysAlisPro(1.171.35.21) (Agilent Tech., 2012)'
_computing_data_reduction
'CrysAlisPro(1.171.35.21) (Agilent Tech., 2012)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Oxford Diffraction Gemini R Ultra'
_diffrn_measurement_method       '\w scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0338
_diffrn_reflns_av_sigmaI/netI    0.0612
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            10794
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         2.95
_exptl_absorpt_coefficient_mu    1.348
_exptl_absorpt_correction_T_max  0.7935
_exptl_absorpt_correction_T_min  0.7124
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis (Oxford Diffraction, 2006)
;
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.734
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             869
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.877
_refine_diff_density_min         -0.848
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     484
_refine_ls_number_reflns         5934
_refine_ls_number_restraints     64
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0666
_refine_ls_R_factor_gt           0.0473
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0522P)^2^+2.7215P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1092
_refine_ls_wR_factor_ref         0.1202
_reflns_number_gt                4637
_reflns_number_total             5934
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c3ce42048e.txt
_cod_data_source_block           Compound-5
_cod_original_cell_volume        1629.34(16)
_cod_database_code               7213842