<i>catena</i>-Poly[[tetrakis(μ-3,5-dinitrobenzoato-<i>O</i>:<i>O</i>')dicopper(II)]bis[(μ-3,5-dinitrobenzoato-<i>O</i>:<i>O</i>')(methanol-<i>O</i>)copper(II)]]
Hökelek, Tuncer; Mert, Yüksel; Ünaleroğlu, Canan; Acta Crystallographica Section C 54 (1998) 310–313; doi:10.1107/S0108270197014613

data_2007048
_publ_section_title
<i>catena</i>-Poly[[tetrakis(\m-3,5-dinitrobenzoato-<i>O</i>:<i>O</i>')dicopper(II)]bis[(\m-3,5-dinitrobenzoato-<i>O</i>:<i>O</i>')(methanol-<i>O</i>)copper(II)]]
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              310
_journal_page_last               313
_journal_paper_doi               10.1107/S0108270197014613
_journal_volume                  54
_journal_year                    1998
_chemical_formula_iupac          '[Cu3 (C7 H3 N2 O6)6 (C1 H4 O1)2]'
_chemical_formula_moiety         'C44 H26 N12 O38 Cu4'
_chemical_formula_sum            'C44 H26 Cu4 N12 O38'
_chemical_formula_weight         1584.931
_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_type_scat_source           IntTabIV
_cell_angle_alpha                73.426(7)
_cell_angle_beta                 71.549(7)
_cell_angle_gamma                62.478(7)
_cell_formula_units_Z            1
_cell_length_a                   11.6080(10)
_cell_length_b                   11.9860(10)
_cell_length_c                   12.7750(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298
_cell_measurement_theta_max      18
_cell_measurement_theta_min      10
_cell_volume                     1474.7(2)
_computing_cell_refinement       MolEN
_computing_data_collection       'MolEN (Fair, 1990)'
_computing_data_reduction        MolEN
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  MolEN
_computing_structure_refinement  MolEN
_computing_structure_solution    'SHELX86 (Sheldrick, 1990)'
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.017
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            5726
_diffrn_reflns_theta_max         26.3
_diffrn_standards_decay_%        1
_diffrn_standards_interval_count 250
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.540
_exptl_absorpt_correction_T_max  0.735
_exptl_absorpt_correction_T_min  0.643
_exptl_absorpt_correction_type   'empirical via \y scans (MolEN; Fair, 1990)'
_exptl_crystal_colour            'deep blue'
_exptl_crystal_density_diffrn    1.7846
_exptl_crystal_density_method    none
_exptl_crystal_description       block
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.03
_refine_diff_density_min         -0.23
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   2.31
_refine_ls_hydrogen_treatment    'H atoms riding'
_refine_ls_number_parameters     439
_refine_ls_number_reflns         5438
_refine_ls_R_factor_obs          .055
_refine_ls_shift/esd_max         0.01
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s(I)^2^ + (0.04F^2^)^2^]^1/2^'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         .070
_reflns_number_observed          5438
_reflns_number_total             5464
_reflns_observed_criterion       F>0
_cod_data_source_file            ab1512.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value ' w = 1/[\s(I)^2^ +
(0.04F^2^)^2^]^1/2^' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 1/[\s(I)^2^ + (0.04F^2^)^2^]^1/2^'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_formula_sum        'C44 H26 N12 O38 Cu4'
_cod_database_code               2007048