Ag^I^ and Cu^I^ binuclear macrocyclic complexes with 1-(3-pyridyl)ethanone oxime
Ingrid Socorro; Antonia Neels; Helen Stoeckli-Evans; Acta Crystallographica Section C 60 (2004) m13–m15; doi:10.1107/S0108270103026830

data_2013861
_publ_section_title
;
 Ag^I^ and Cu^I^ binuclear macrocyclic complexes with
 1-(3-pyridyl)ethanone oxime
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m13
_journal_page_last               m15
_journal_paper_doi               10.1107/S0108270103026830
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          '[Cu2 I2 (C7 H8 N O)2]'
_chemical_formula_moiety         'C14 H16 Cu2 I2 N4 O2'
_chemical_formula_sum            'C14 H16 Cu2 I2 N4 O2'
_chemical_formula_weight         653.20
_chemical_name_systematic
;
catena-poly[[bis[\m-1-(3-pyridyl)ethanone
oxime-\k^2^N:N']dicopper(I)]-di-\m-iodo]
;
_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
_cell_angle_alpha                111.88(2)
_cell_angle_beta                 101.38(2)
_cell_angle_gamma                106.57(2)
_cell_formula_units_Z            1
_cell_length_a                   7.5120(10)
_cell_length_b                   8.0150(10)
_cell_length_c                   8.8860(10)
_cell_measurement_reflns_used    8000
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      25.08
_cell_measurement_theta_min      2.15
_cell_volume                     447.28(17)
_computing_cell_refinement       'CELL (Stoe & Cie, 2000)'
_computing_data_collection       'EXPOSE (Stoe & Cie, 2000)'
_computing_data_reduction        'INTEGRATE (Stoe & Cie, 2000)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_detector_area_resol_mean 0.81\%A
_diffrn_measured_fraction_theta_full 0.920
_diffrn_measured_fraction_theta_max 0.920
_diffrn_measurement_device_type  'STOE IPDS'
_diffrn_measurement_method       '\f scans'
_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  0.0281
_diffrn_reflns_av_sigmaI/netI    0.0264
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            3418
_diffrn_reflns_theta_full        25.83
_diffrn_reflns_theta_max         25.83
_diffrn_reflns_theta_min         2.94
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.843
_exptl_absorpt_correction_T_max  0.689
_exptl_absorpt_correction_T_min  0.225
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
refined from \DF: DELABS in PLATON (Spek, 2003)
;
_exptl_crystal_colour            pale_yellow
_exptl_crystal_density_diffrn    2.425
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             308
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.669
_refine_diff_density_min         -0.654
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     110
_refine_ls_number_reflns         1588
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0209
_refine_ls_R_factor_gt           0.0195
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0291P)^2^+0.3665P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0493
_refine_ls_wR_factor_ref         0.0499
_reflns_number_gt                1522
_reflns_number_total             1588
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sk1683.cif
_cod_data_source_block           II
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

2019-11-18
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C7 H8 Cu I N2 O'
_cod_original_formula_weight         326.60
_cod_original_formula_moiety         'C7 H8 Cu I N2 O'
_cod_original_formula_units_Z            2
_cod_database_code               2013861
_cod_database_fobs_code          2013861