Bis[pentaimidazolecopper(II)] naphthalene-1,4,5,8-tetracarboxylate trihydrate
Wang, Hua; Liang, Shuang; Wang, Zhen; Han, Jin-Yu; Acta Crystallographica Section E 62 (2006) m2621–m2622; doi:10.1107/S1600536806036592

data_2210827
_publ_section_title
;
 Bis[pentaimidazolecopper(II)] naphthalene-1,4,5,8-tetracarboxylate
 trihydrate
;
_journal_coeditor_code           XU2108
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2621
_journal_page_last               m2622
_journal_paper_doi               10.1107/S1600536806036592
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Cu (C3 H4 N2)5]2 (C14 H4 O8), 3H2 O'
_chemical_formula_moiety         '2C15 H20 Cu N10 2+, C14 H4 O8 4-, 3H2 O'
_chemical_formula_sum            'C44 H50 Cu2 N20 O11'
_chemical_formula_weight         1162.12
_chemical_name_systematic
;
Bis[pentaimidazolecopper(II)] naphthalene-1,4,5,8-tetracarboxylate trihydrate
;
_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                90.00
_cell_angle_beta                 104.435(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.680(3)
_cell_length_b                   17.048(2)
_cell_length_c                   16.540(2)
_cell_measurement_reflns_used    5053
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      26.3
_cell_measurement_theta_min      2.4
_cell_volume                     5374.1(12)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997b)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997a)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 1.00
_diffrn_measured_fraction_theta_max 1.00
_diffrn_measurement_device_type  'Bruker SMART 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  0.033
_diffrn_reflns_av_sigmaI/netI    0.039
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            14963
_diffrn_reflns_theta_full        26.4
_diffrn_reflns_theta_max         26.38
_diffrn_reflns_theta_min         1.60
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.867
_exptl_absorpt_correction_T_max  0.860
_exptl_absorpt_correction_T_min  0.819
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.436
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2400
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.24
_refine_diff_density_min         -0.54
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     348
_refine_ls_number_reflns         5507
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.061
_refine_ls_R_factor_gt           0.036
_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^)+(0.047P)^2^+2.8814P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.086
_refine_ls_wR_factor_ref         0.098
_reflns_number_gt                4006
_reflns_number_total             5507
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            xu2108.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        5374.0(12)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2210827
_cod_database_fobs_code          2210827