Crystal structure of tetrakis(μ-caproato-κ^2^<i>O</i>:<i>O</i>')bis[(4-cyanopyridine-κ<i>N</i>^1^)copper(II)]
Baruah, Sukanya; Islam, Zinnatara; Karmakar, Sanjib; Das, Birinchi Kumar; Acta Crystallographica Section E 71 (2015) m195–m196; doi:10.1107/S2056989015019052

data_2241208
_publ_section_title
;
 Crystal structure of
 tetrakis(\m-caproato-\k^2^<i>O</i>:<i>O</i>')bis[(4-cyanopyridine-\k<i>N</i>^1^)copper(II)]
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m195
_journal_page_last               m196
_journal_paper_doi               10.1107/S2056989015019052
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          '[Cu2 (C6 H11 O2)4 (C6 H4 N2)2]'
_chemical_formula_moiety         'C36 H52 Cu2 N4 O8'
_chemical_formula_sum            'C36 H52 Cu2 N4 O8'
_chemical_formula_weight         795.92
_chemical_name_common
;
Copper caproato 4-cyanopyridine
;
_chemical_name_systematic
Tetrakis(\m-caproato-\k^2^<i>O</i>:<i>O</i>')bis[(4-cyanopyridine-\k<i>N</i>^1^)copper(II)]
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_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-2012
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_cell_angle_beta                 101.321(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.7740(4)
_cell_length_b                   25.3083(11)
_cell_length_c                   17.7893(8)
_cell_measurement_reflns_used    6882
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.2
_cell_measurement_theta_min      2.6
_cell_volume                     3873.3(3)
_computing_cell_refinement
;
SAINT (Bruker, 2004)
;
_computing_data_collection
;
APEX2 (Bruker, 2004)
;
_computing_data_reduction
;
SAINT (Bruker, 2004)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012) and Mercury (Macrae <i>et al.</i>,
2008)
;
_computing_publication_material
;
SHELXL2012/9 (Sheldrick, 2015)
;
_computing_structure_refinement
;
SHELXL-2012/9 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS-97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker SMART APEXII  CCD '
_diffrn_measurement_method       '\w and \f scan'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0317
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            29777
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.07
_diffrn_reflns_theta_min         2.34
_exptl_absorpt_coefficient_mu    1.151
_exptl_absorpt_correction_T_max  0.851
_exptl_absorpt_correction_T_min  0.780
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Sheldrick, 1996)
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.365
_exptl_crystal_description       plate
_exptl_crystal_F_000             1672
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.471
_refine_diff_density_min         -0.404
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     502
_refine_ls_number_reflns         11382
_refine_ls_number_restraints     155
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0507
_refine_ls_R_factor_gt           0.0351
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0362P)^2^+1.0430P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0788
_refine_ls_wR_factor_ref         0.0842
_reflns_number_gt                8952
_reflns_number_total             11382
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            is5420sup1.cif
_cod_data_source_block           I
_cod_database_code               2241208
_cod_database_fobs_code          2241208
_shelx_hkl_checksum              59870
_shelx_res_checksum              61647
_shelxl_version_number           .000002012