Crystal structure of di-μ-hydroxido-bis[aqua(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')copper(II)] naphthalene-2,6-dicarboxylate hexahydrate
Arias-Zárate, Daniela; Ballesteros-Rivas, María Fernanda; Toscano, Rubén A.; Valdés-Martínez, Jesús; Acta Crystallographica Section E 71 (2015) 360–362; doi:10.1107/S2056989015004338

data_2240482
_publ_section_title
;
 Crystal structure of
 di-\m-hydroxido-bis[aqua(1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')copper(II)]
 naphthalene-2,6-dicarboxylate hexahydrate
;
_journal_coeditor_code           XU5835
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              360
_journal_page_last               362
_journal_paper_doi               10.1107/S2056989015004338
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac
'[Cu2 (O H)2 (C12 H8 N2)2 (H2 O)2] (C12 H6 O4), 6H2 O'
_chemical_formula_moiety         'C24 H22 Cu2 N4 O4 2+, C12 H6 O4 2-, 6(H2 O)'
_chemical_formula_sum            'C36 H40 Cu2 N4 O14'
_chemical_formula_weight         879.80
_chemical_name_systematic
;
Di-\m-hydroxido-bis[aqua(1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')copper(II)]
naphthalene-2,6-dicarboxylate hexahydrate
;
_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-2014
_cell_angle_alpha                90
_cell_angle_beta                 100.961(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.3626(16)
_cell_length_b                   10.5812(18)
_cell_length_c                   18.648(3)
_cell_measurement_reflns_used    4729
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.52
_cell_measurement_theta_min      2.22
_cell_volume                     1813.7(5)
_computing_cell_refinement
;
SAINT (Bruker, 2012)
;
_computing_data_collection
;
APEX2 (Bruker, 2012)
;
_computing_data_reduction
;
SAINT (Bruker, 2012)
;
_computing_molecular_graphics
;
XP in SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
<i>CIFTAB</i> (Sheldrick, 2013)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS2012 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART APEX CCD diffractometer'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0399
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            12102
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.547
_diffrn_reflns_theta_min         2.223
_exptl_absorpt_coefficient_mu    1.250
_exptl_absorpt_correction_T_max  0.8575
_exptl_absorpt_correction_T_min  0.6910
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2012)
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.611
_exptl_crystal_description       prism-hexagonal
_exptl_crystal_F_000             908
_exptl_crystal_size_max          0.322
_exptl_crystal_size_mid          0.143
_exptl_crystal_size_min          0.128
_refine_diff_density_max         0.412
_refine_diff_density_min         -0.296
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         4168
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0592
_refine_ls_R_factor_gt           0.0369
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0327P)^2^+0.9957P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0756
_refine_ls_wR_factor_ref         0.0871
_reflns_number_gt                3164
_reflns_number_total             4168
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            xu5835sup1.cf
_cod_data_source_block           I
_cod_database_code               2240482
_cod_database_fobs_code          2240482
_shelx_estimated_absorpt_t_min   0.689
_shelx_estimated_absorpt_t_max   0.856
_shelx_hkl_checksum              86856
_shelx_res_checksum              7991
_shelxl_version_number           201.4