Crystal structures of bis- and hexakis[(6,6'-dihydroxybipyridine)copper(II)] nitrate coordination complexes
Gerlach, Deidra L.; Nieto, Ismael; Herbst-Gervasoni, Corey J.; Ferrence, Gregory M.; Zeller, Matthias; Papish, Elizabeth T.; Acta Crystallographica Section E 71 (2015) 1447–1453; doi:10.1107/S205698901502037X

data_2241289
_publ_section_title
;
 Crystal structures of bis- and
 hexakis[(6,6'-dihydroxybipyridine)copper(II)] nitrate coordination
 complexes
;
_journal_coeditor_code           LH5780
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1447
_journal_page_last               1453
_journal_paper_doi               10.1107/S205698901502037X
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac
'[Cu2 (C10 H7 N2 O2) (O H) (N O3)2 (C10 H8 N2 O2)]'
_chemical_formula_moiety         'C20 H16 Cu2 N6 O11'
_chemical_formula_sum            'C20 H16 Cu2 N6 O11'
_chemical_formula_weight         643.47
_chemical_name_common            IN492_11mz048
_chemical_name_systematic
(6,6'-Dihydroxybipyridine-2\k^2^<i>N</i>,<i>N</i>')[\m-6-(6-hydroxypyridin-2-yl)pyridin-2-olato-1:2\k^3^<i>N</i>,<i>N</i>':<i>O</i>^2^](\m-hydroxido-1:2\k^2^<i>O</i>:<i>O</i>')(\m-nitrato-1:2\k^2^<i>O</i>:<i>O</i>')(nitrato-1\k<i>O</i>)dicopper(II)
_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   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                77.610(4)
_cell_angle_beta                 78.927(4)
_cell_angle_gamma                69.938(4)
_cell_formula_units_Z            2
_cell_length_a                   7.358(2)
_cell_length_b                   10.447(3)
_cell_length_c                   15.744(4)
_cell_measurement_reflns_used    390
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.77
_cell_measurement_theta_min      2.31
_cell_volume                     1101.0(5)
_computing_cell_refinement
;
SAINT (Bruker, 2009)
;
_computing_data_collection
;
APEX2 (Bruker, 2009)
;
_computing_data_reduction
;
SAINT (Bruker, 2009)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>,  2008)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL2014/7 (Sheldrick, 2015),
<i>SHELXLE</i> (H\"ubschle <i>et al.</i>,  2011)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.942
_diffrn_measurement_device_type  'Bruker  SMART APEX CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0503
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            14887
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.651
_diffrn_reflns_theta_min         1.335
_exptl_absorpt_coefficient_mu    2.012
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6053
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2009)
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.941
_exptl_crystal_description       plate
_exptl_crystal_F_000             648
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.030
_refine_diff_density_max         1.106
_refine_diff_density_min         -0.687
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     365
_refine_ls_number_reflns         6413
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0918
_refine_ls_R_factor_gt           0.0519
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0555P)^2^+0.1969P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1093
_refine_ls_wR_factor_ref         0.1254
_reflns_number_gt                4302
_reflns_number_total             6413
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            lh5780sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        1101.1(5)
_cod_database_code               2241289
_cod_database_fobs_code          2241289
_shelx_estimated_absorpt_t_min   0.726
_shelx_estimated_absorpt_t_max   0.942
_shelx_hkl_checksum              91251
_shelx_res_checksum              59594