Coordination polymer chains built from Cu^II^ and adipate ions linked by hydrogen bonds to form a three-dimensional framework structure
Setifi, Zouaoui; Boutebdja, Mehdi; Setifi, Fatima; Merazig, Hocine; Glidewell, Christopher; Acta Crystallographica Section C 70 (2014) 702–706; doi:10.1107/S205322961401359X

data_2019597
_publ_section_title
;
 Coordination polymer chains built from Cu^II^ and adipate ions linked by
 hydrogen bonds to form a three-dimensional framework structure
;
_journal_coeditor_code           YF3065
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              702
_journal_page_last               706
_journal_paper_doi               10.1107/S205322961401359X
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          '[Cu2 (C9 H5 N4 O)2 (C6 H8 O4) (C10 H8 N2)2]'
_chemical_formula_moiety         'C44 H34 Cu2 N12 O6'
_chemical_formula_sum            'C44 H34 Cu2 N12 O6'
_chemical_formula_weight         953.94
_chemical_name_systematic
<i>catena</i>-poly[bis[(2,2'-bipyridine-\k^2^<i>N</i>,<i>N</i>')(1,1,3,3-tetracyano-2-ethoxypropenido-\k<i>N</i>)copper(II)]-\m~4~-hexane-1,6-dioato-\k^6^<i>O</i>^1^,<i>O</i>^1'^:<i>O</i>^1^:<i>O</i>^6^,<i>O</i>^6'^:<i>O</i>^6^]
_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           SHELXL2014
_cell_angle_alpha                71.724(3)
_cell_angle_beta                 80.582(4)
_cell_angle_gamma                84.974(3)
_cell_formula_units_Z            1
_cell_length_a                   8.8825(3)
_cell_length_b                   10.5610(4)
_cell_length_c                   12.2541(5)
_cell_measurement_reflns_used    26499
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      31.65
_cell_measurement_theta_min      2.99
_cell_volume                     1076.03(7)
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2013)'
_computing_data_collection       'CrysAlis PRO (Agilent, 2013)'
_computing_data_reduction        'CrysAlis PRO (Agilent, 2013)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material
;
SHELXL2014 (Sheldrick, 2014) and PLATON (Spek, 2009)
;
_computing_structure_refinement  'SHELXL2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Agilent Xcalibur Sapphire2'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0210
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            10761
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.000
_diffrn_reflns_theta_min         2.989
_exptl_absorpt_coefficient_mu    1.052
_exptl_absorpt_correction_T_max  0.929
_exptl_absorpt_correction_T_min  0.771
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.472
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             488
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.460
_refine_diff_density_min         -0.238
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.961
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     290
_refine_ls_number_reflns         6143
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.961
_refine_ls_R_factor_all          0.0455
_refine_ls_R_factor_gt           0.0322
_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^)+(0.0442P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0753
_refine_ls_wR_factor_ref         0.0780
_reflns_number_gt                4850
_reflns_number_total             6143
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            yf3065sup1.cf
_cod_data_source_block           I
_cod_depositor_comments
;
      Adding full bibliography for 2019597.cif.

2019-12-03
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C22 H17 Cu N6 O3'
_cod_original_formula_weight         476.97
_cod_original_formula_moiety         'C22 H17 Cu N6 O3'
_cod_original_formula_units_Z            2
_cod_database_code               2019597
_cod_database_fobs_code          2019597
_shelx_estimated_absorpt_t_min   0.817
_shelx_estimated_absorpt_t_max   0.902
_shelx_hkl_checksum              30237
_shelx_res_checksum              25181
_shelxl_version_number           2.014