A series of Cu(ii) and Cd(ii) coordination polymers constructed by 3,5-dinitrosalicylic acid and flexible bis(triazole) ligands containing different spacers
Yang, Yan; Du, Peng; Yang, Jin; Kan, Wei-Qiu; Ma, Jian-Fang; CrystEngComm 15 (2013) 4357–; doi:10.1039/c3ce00034f

data_7210044
_publ_section_title
;
 A series of Cu(ii) and Cd(ii) coordination polymers constructed by
 3,5-dinitrosalicylic acid and flexible bis(triazole) ligands containing
 different spacers
;
_journal_issue                   21
_journal_name_full               CrystEngComm
_journal_page_first              4357
_journal_paper_doi               10.1039/c3ce00034f
_journal_volume                  15
_journal_year                    2013
_chemical_formula_moiety         'C42 H30 Cu4 N20 O29'
_chemical_formula_sum            'C42 H30 Cu4 N20 O29'
_chemical_formula_weight         1532.99
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 96.915(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.7724(3)
_cell_length_b                   21.0412(5)
_cell_length_c                   16.7687(5)
_cell_measurement_reflns_used    6015
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.2123
_cell_measurement_theta_min      2.8984
_cell_volume                     5524.6(2)
_computing_cell_refinement       CrysAlis
_computing_data_collection       'CrysAlis (Oxford Diffraction, 2006)'
_computing_data_reduction        CrysAlis
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_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  0.0381
_diffrn_reflns_av_sigmaI/netI    0.1172
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            22163
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         3.06
_exptl_absorpt_coefficient_mu    1.633
_exptl_absorpt_correction_T_max  0.7359
_exptl_absorpt_correction_T_min  0.6400
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis (Oxford Diffraction, 2006)
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.843
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3080
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.809
_refine_diff_density_min         -0.524
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     911
_refine_ls_number_reflns         10014
_refine_ls_number_restraints     72
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0933
_refine_ls_R_factor_gt           0.0425
_refine_ls_shift/su_max          0.016
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0100P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0591
_refine_ls_wR_factor_ref         0.0618
_reflns_number_gt                5117
_reflns_number_total             10014
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c3ce00034f.txt
_cod_data_source_block           Compound-2
_cod_database_code               7210044