Poly[[(μ~4~-naphthalene-1,4-dicarboxylato-κ^4^<i>O</i>:<i>O</i>:<i>O</i>:<i>O</i>')(μ~2~-naphthalene-1,4-dicarboxylato-κ^2^<i>O</i>:<i>O</i>')bis(pyrazino[2,3-<i>f</i>][1,10]phenanthroline-κ^2^<i>N</i>,<i>N</i>')dicopper(II)] tetrahydrate]
Che, Guang-Bo; Liu, Chun-Bo; Ng, Seik Weng; Acta Crystallographica Section E 63 (2007) m2984–m2985; doi:10.1107/S1600536807056310

data_2216292
_publ_section_title
;Poly[[(\m~4~-naphthalene-1,4-dicarboxylato-\k^4^<i>O</i>:<i>O</i>:<i>O</i>:<i>O</i>')(\m~2~-naphthalene-1,4-dicarboxylato-\k^2^<i>O</i>:<i>O</i>')bis(pyrazino[2,3-<i>f</i>][1,10]phenanthroline-\k^2^<i>N</i>,<i>N</i>')dicopper(II)]
 tetrahydrate]
;
_journal_coeditor_code           BT2581
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2984
_journal_page_last               m2985
_journal_paper_doi               10.1107/S1600536807056310
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Cu2 (C12 H6 O4)2 (C14 H8 N4)2], 4H2 O'
_chemical_formula_moiety         'C52 H28 Cu2 N8 O8, 4H2 O'
_chemical_formula_sum            'C52 H36 Cu2 N8 O12'
_chemical_formula_weight         1091.97
_chemical_name_systematic
;
Poly[[(\m~4~-naphthalene-1,4-dicarboxylato-
\k^4^<i>O</i>:<i>O</i>:<i>O</i>:<i>O</i>')(\m~2~-naphthalene-1,4-
dicarboxylato-\k^2^<i>O</i>:<i>O</i>')bis(pyrazino[2,3-
<i>f</i>][1,10]phenanthroline-\k^2^<i>N</i>,<i>N</i>')dicopper(II)]
tetrahydrate]
;
_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                69.37(2)
_cell_angle_beta                 82.05(2)
_cell_angle_gamma                65.13(2)
_cell_formula_units_Z            2
_cell_length_a                   12.679(5)
_cell_length_b                   14.690(6)
_cell_length_c                   14.833(7)
_cell_measurement_reflns_used    15645
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     2345.6(18)
_computing_cell_refinement       'RAPID-AUTO (Rigaku Corporation, 1998)'
_computing_data_collection       'RAPID-AUTO (Rigaku Corporation, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2002)'
_computing_molecular_graphics
'X-Seed (Barbour, 2001); OLEX (Dolomanov <i>et al.</i>,  2003)'
_computing_publication_material  'publCIF (Westrip, 2007)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_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  0.0316
_diffrn_reflns_av_sigmaI/netI    0.0477
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            22789
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         3.00
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.983
_exptl_absorpt_correction_T_max  0.859
_exptl_absorpt_correction_T_min  0.618
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    1.546
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1116
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.032
_refine_diff_density_min         -0.507
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     667
_refine_ls_number_reflns         10535
_refine_ls_number_restraints     436
_refine_ls_restrained_S_all      1.146
_refine_ls_R_factor_all          0.0888
_refine_ls_R_factor_gt           0.0547
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1132P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1692
_refine_ls_wR_factor_ref         0.1904
_reflns_number_gt                6887
_reflns_number_total             10535
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt2581.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 'Triclinic' changed to 'triclinic'
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        2346(2)
_cod_database_code               2216292
_cod_database_fobs_code          2216292