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_7210050
_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         'C19 H14 Cu N8 O7, 0.5H2O'
_chemical_formula_sum            'C19 H15 Cu N8 O7.5'
_chemical_formula_weight         538.92
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 90.675(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.0173(2)
_cell_length_b                   19.7139(7)
_cell_length_c                   21.1911(7)
_cell_measurement_reflns_used    3886
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.1392
_cell_measurement_theta_min      3.0574
_cell_volume                     2095.88(13)
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0392
_diffrn_reflns_av_sigmaI/netI    0.0421
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            13291
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         3.06
_exptl_absorpt_coefficient_mu    1.109
_exptl_absorpt_correction_T_max  0.8426
_exptl_absorpt_correction_T_min  0.7615
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis (Oxford Diffraction, 2006)
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.708
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1096
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.421
_refine_diff_density_min         -0.303
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         3811
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0583
_refine_ls_R_factor_gt           0.0403
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0377P)^2^+0.8653P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0831
_refine_ls_wR_factor_ref         0.0896
_reflns_number_gt                3004
_reflns_number_total             3811
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c3ce00034f.txt
_cod_data_source_block           Compound-8
_cod_original_formula_sum        'C19 H15 Cu N8 O7.50'
_cod_database_code               7210050