Structure and magnetic properties of a copper(II) coordination polymer based on azide, pyridine and homophthalic acid
Ma, Jie; Wang, Deng-Feng; Fan, Li-Qun; Zhou, Kang; Acta Crystallographica Section C 71 (2015) –; doi:10.1107/S2053229615018173

data_2020213
_publ_section_title
;
 Structure and magnetic properties of a copper(II) coordination polymer
 based on azide, pyridine and homophthalic acid
;
_journal_coeditor_code           WQ3099
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229615018173
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          '[Cu2 (C9 H6 O4) (N3)2 (C5 H5 N)2]'
_chemical_formula_moiety         'C19 H16 Cu2 N8 O4'
_chemical_formula_sum            'C19 H16 Cu2 N8 O4'
_chemical_formula_weight         547.48
_chemical_name_systematic
Poly[bis(\m-azido-\k^2^<i>N</i>^1^:<i>N</i>^1^-)(\m~4~-homophthalato-\k^4^<i>O</i>:<i>O</i>':<i>O</i>'':<i>O</i>''')bis(pyridine-\k<i>N</i>)dicopper(II)]
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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-2014/7
_cell_angle_alpha                66.194(18)
_cell_angle_beta                 78.01(2)
_cell_angle_gamma                63.966(16)
_cell_formula_units_Z            2
_cell_length_a                   9.882(4)
_cell_length_b                   11.070(3)
_cell_length_c                   12.287(4)
_cell_measurement_reflns_used    1239
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4758
_cell_measurement_theta_min      2.1904
_cell_volume                     1104.2(7)
_computing_cell_refinement
;
CrystalClear (Rigaku, 2007)
;
_computing_data_collection
;
CrystalClear (Rigaku, 2007)
;
_computing_data_reduction
;
CrystalClear (Rigaku, 2007)
;
_computing_molecular_graphics
;
SHELXL97 (Sheldrick, 2008)
;
_computing_publication_material
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 13.6612
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Rigaku Mercury CCD area-detector'
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0221
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            8686
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.467
_diffrn_reflns_theta_min         2.295
_exptl_absorpt_coefficient_mu    1.970
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6574
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrystalClear; Rigaku, 2007)
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.647
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             552
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.457
_refine_diff_density_min         -0.538
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         5028
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0478
_refine_ls_R_factor_gt           0.0360
_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^)+(0.0495P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0851
_refine_ls_wR_factor_ref         0.0923
_reflns_number_gt                4082
_reflns_number_total             5028
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wq3099sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        1104.3(7)
_cod_database_code               2020213
_shelx_hkl_checksum              24931
_shelx_res_checksum              76655
_cod_database_fobs_code 2020213