Uncommon isonicotinamide supramolecular synthons in copper(II) complexes directed by nitrate and perchlorate anions
Daković, Marijana; Popović, Zora; Acta Crystallographica Section C 65 (2009) m361–m366; doi:10.1107/S0108270109031989

data_2017307
_publ_section_title
;
 Uncommon isonicotinamide supramolecular synthons in copper(II)
 complexes directed by nitrate and perchlorate anions
;
_journal_coeditor_code           GT3009
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m361
_journal_page_last               m366
_journal_paper_doi               10.1107/S0108270109031989
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Cu (C6 H6 N2 O)4 (H2 O)2] (Cl O4)2'
_chemical_formula_moiety         'C24 H28 Cu N8 O6 2+ , 2Cl O4 -'
_chemical_formula_sum            'C24 H28 Cl2 Cu N8 O14'
_chemical_formula_weight         786.99
_chemical_name_systematic
;
<i>trans</i>-Diaquatetrakis(pyridine-4-carboxamide-\k<i>N</i>^1^)copper(II)
bis(perchlorate)
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 92.0900(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.7783(3)
_cell_length_b                   9.5648(2)
_cell_length_c                   18.2630(2)
_cell_measurement_reflns_used    19308
_cell_measurement_temperature    296
_cell_measurement_theta_max      32.5464
_cell_measurement_theta_min      3.8844
_cell_volume                     3278.05(9)
_computing_cell_refinement       'CrysAlisPro (Oxford Diffraction, 2007)'
_computing_data_collection       'CrysAlisPro (Oxford Diffraction, 2007)'
_computing_data_reduction        'CrysAlisPro (Oxford Diffraction, 2007)'
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 1997) and Mercury (Bruno <i>et al.</i>,
2002)
;
_computing_publication_material
;
SHELXL97 (Sheldrick, 2008) and PLATON (Spek, 2009)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296
_diffrn_detector_area_resol_mean 16.3426
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type
;
Oxford Diffraction Xcalibur diffractometer with a Sapphire3 detector
;
_diffrn_measurement_method       CCD
_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  0.0191
_diffrn_reflns_av_sigmaI/netI    0.0110
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            26135
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         3.89
_exptl_absorpt_coefficient_mu    0.908
_exptl_absorpt_correction_T_max  0.761
_exptl_absorpt_correction_T_min  0.628
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlisPro; Oxford Diffraction, 2007)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.595
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1612
_exptl_crystal_size_max          0.598
_exptl_crystal_size_mid          0.379
_exptl_crystal_size_min          0.301
_refine_diff_density_max         0.550
_refine_diff_density_min         -0.286
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     293
_refine_ls_number_reflns         3576
_refine_ls_number_restraints     366
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0355
_refine_ls_R_factor_gt           0.0322
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0447P)^2^+4.2502P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0871
_refine_ls_wR_factor_ref         0.0886
_reflns_number_gt                3224
_reflns_number_total             3576
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gt3009.cif
_cod_data_source_block           II
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2017307
_cod_database_fobs_code          2017307