Bis(μ-naphthalene-1,8-dicarboxylato-κ^2^<i>O</i>^1^:<i>O</i>^8^)bis[aquabis(<i>N</i>,<i>N</i>'-dimethylformamide-κ<i>O</i>)copper(II)]
Fu, Jun-Dan; Zhang, Chun-Yan; Shi, Qing-Yu; Wen, Yi-Hang; Acta Crystallographica Section E 66 (2010) m1003–m1004; doi:10.1107/S1600536810028497

data_2227042
_publ_section_title
;
 Bis(\m-naphthalene-1,8-dicarboxylato-\k^2^<i>O</i>^1^:<i>O</i>^8^)bis[aquabis(<i>N</i>,<i>N</i>'-dimethylformamide-\k<i>O</i>)copper(II)]
;
_journal_coeditor_code           PV2300
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1003
_journal_page_last               m1004
_journal_paper_doi               10.1107/S1600536810028497
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Cu2 (C12 H6 O4)2 (C3 H7 N O)4 (H2 O)2]'
_chemical_formula_moiety         'C36 H44 Cu2 N4 O14'
_chemical_formula_sum            'C36 H44 Cu2 N4 O14'
_chemical_formula_weight         883.83
_chemical_name_systematic
;
Bis(\m-naphthalene-1,8-dicarboxylato-
\k^2^<i>O</i>^1^:<i>O</i>^8^)bis[aquabis(<i>N</i>,<i>N</i>'-
dimethylformamide-\k<i>O</i>)copper(II)]
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 102.249(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.7078(4)
_cell_length_b                   9.90250(10)
_cell_length_c                   23.0393(5)
_cell_measurement_reflns_used    9928
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.70
_cell_measurement_theta_min      2.35
_cell_volume                     3948.00(13)
_computing_cell_refinement       'SAINT (Bruker, 2006)'
_computing_data_collection       'APEX2 (Bruker, 2006)'
_computing_data_reduction        'SAINT (Bruker, 2006)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEXII area-detector'
_diffrn_measurement_method       '\w scans'
_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  0.0251
_diffrn_reflns_av_sigmaI/netI    0.0169
_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       30
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            29673
_diffrn_reflns_theta_full        27.70
_diffrn_reflns_theta_max         27.70
_diffrn_reflns_theta_min         2.35
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.148
_exptl_absorpt_correction_T_max  .86
_exptl_absorpt_correction_T_min  .71
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.487
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1832
_exptl_crystal_size_max          .40
_exptl_crystal_size_mid          .26
_exptl_crystal_size_min          .13
_refine_diff_density_max         0.280
_refine_diff_density_min         -0.271
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     259
_refine_ls_number_reflns         4625
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_gt           0.0268
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0415P)^2^+2.4079P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0734
_refine_ls_wR_factor_ref         0.0760
_reflns_number_gt                4076
_reflns_number_total             4625
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            pv2300.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2227042
_cod_database_fobs_code          2227042