(Acetato-κ<i>O</i>)bis(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')copper(II) acetate heptahydrate
Jing, Buqin; Li, Lianzhi; Dong, Jianfang; Xu, Tao; Acta Crystallographica Section E 67 (2011) m464–; doi:10.1107/S1600536811009676

data_2229653
_publ_section_title
;
 (Acetato-\k<i>O</i>)bis(1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')copper(II)
 acetate heptahydrate
;
_journal_coeditor_code           GK2351
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m464
_journal_paper_doi               10.1107/S1600536811009676
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac
'[Cu (C2 H3 O2) (C12 H8 N2)2] (C2 H3 O2), 7H2 O'
_chemical_formula_moiety         'C26 H19 Cu N4 O2 +, C2 H3 O2 -, 7(H2 O)'
_chemical_formula_sum            'C28 H36 Cu N4 O11'
_chemical_formula_weight         668.15
_chemical_name_systematic
;
(Acetato-\k<i>O</i>)bis(1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')copper(II)
acetate heptahydrate
;
_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                103.257(7)
_cell_angle_beta                 102.243(7)
_cell_angle_gamma                97.606(7)
_cell_formula_units_Z            2
_cell_length_a                   8.764(4)
_cell_length_b                   12.307(5)
_cell_length_c                   15.739(7)
_cell_measurement_reflns_used    1605
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      24.98
_cell_measurement_theta_min      2.48
_cell_volume                     1585.3(12)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'SMART (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics
'SHELXTL (Sheldrick, 2008) and DIAMOND (Brandenburg, 1999)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.0402
_diffrn_reflns_av_sigmaI/netI    0.0984
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            8364
_diffrn_reflns_theta_full        25.10
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         1.37
_exptl_absorpt_coefficient_mu    0.752
_exptl_absorpt_correction_T_max  0.795
_exptl_absorpt_correction_T_min  0.728
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.400
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             698
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.32
_refine_diff_density_max         0.424
_refine_diff_density_min         -0.515
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.948
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     399
_refine_ls_number_reflns         5570
_refine_ls_number_restraints     52
_refine_ls_restrained_S_all      0.950
_refine_ls_R_factor_all          0.1077
_refine_ls_R_factor_gt           0.0570
_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^)+(0.0503P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1082
_refine_ls_wR_factor_ref         0.1300
_reflns_number_gt                3220
_reflns_number_total             5570
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gk2351.cif
_cod_data_source_block           I
_cod_original_cell_volume        1585.2(12)
_cod_database_code               2229653
_cod_database_fobs_code          2229653