Structure and mechanical features of one-dimensional coordination polymer catena-{(μ2-adipato-O,O′)-bis(pyridine-4-aldoxime)-copper(ii)}
Croitor, Lilia; Grabco, Daria Z.; Coropceanu, Eduard B.; Pyrtsac, Constantin; Fonari, Marina S.; CrystEngComm 17 (2015) 2450–; doi:10.1039/C4CE02444C

data_7219677
_publ_section_title
;
 Structure and mechanical features of one-dimensional coordination polymer
 catena-{(\m2-adipato-O,O&#x2032;)-bis(pyridine-4-aldoxime)-copper(ii)}
;
_journal_issue                   12
_journal_name_full               CrystEngComm
_journal_page_first              2450
_journal_paper_doi               10.1039/C4CE02444C
_journal_volume                  17
_journal_year                    2015
_chemical_formula_moiety         'C18 H20 Cu N4 O6'
_chemical_formula_sum            'C18 H20 Cu N4 O6'
_chemical_formula_weight         451.92
_chemical_name_common
;
catena{(mu2-adipate)-bis(pyridine-4-aldoxime)copper(II)}
;
_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
_audit_update_record
;
2014-08-25 deposited with the CCDC.
2015-02-16 downloaded from the CCDC.
;
_cell_angle_alpha                66.620(9)
_cell_angle_beta                 71.005(8)
_cell_angle_gamma                82.957(8)
_cell_formula_units_Z            1
_cell_length_a                   7.7444(7)
_cell_length_b                   8.2359(8)
_cell_length_c                   8.8697(8)
_cell_measurement_reflns_used    1363
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.0633
_cell_measurement_theta_min      2.9563
_cell_volume                     490.99(9)
_computing_cell_refinement
;
CrysAlis Pro (Agilent Technologies, 2011)
;
_computing_data_collection
;
CrysAlis Pro (Agilent Technologies, 2011)
;
_computing_data_reduction
;
CrysAlis Pro (Agilent Technologies, 2011)
;
_computing_molecular_graphics    'Mercury (Macrae, 2006)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 15.9914
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Xcalibur, Eos'
_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  0.0300
_diffrn_reflns_av_sigmaI/netI    0.0514
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            3343
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.96
_exptl_absorpt_coefficient_mu    1.155
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.95858
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21b (release 03-02-2012 CrysAlis171 .NET)
(compiled Feb  3 2012,10:37:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.528
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             233
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: DMF'
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.383
_refine_diff_density_min         -0.431
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     133
_refine_ls_number_reflns         1931
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.999
_refine_ls_R_factor_all          0.0434
_refine_ls_R_factor_gt           0.0393
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0507P)^2^+0.0906P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0948
_refine_ls_wR_factor_ref         0.1000
_reflns_number_gt                1791
_reflns_number_total             1931
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ce02444c1.cif
_cod_data_source_block           cl_2340
_cod_depositor_comments          'Adding full bibliography for 7219677.cif.'
_cod_original_cell_volume        490.99(8)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7219677