The co-crystal tetraaquabis(2-oxido-3,5-dinitrobenzoato)bis(2-oxido-3,5-dinitrobenzoic acid)tricopper‒diaquabis(2-hydroxy-3,5-dinitrobenzoato)(2-oxido-3,5-dinitrobenzoic acid)copper‒water (0.54/0.92/4): a reformulation?
Jian-Rong Su; Duan-Jun Xu; Acta Crystallographica Section E 61 (2005) m1503–m1505; doi:10.1107/S1600536805021069

data_2206430
_publ_section_title
;The co-crystal
 tetraaquabis(2-oxido-3,5-dinitrobenzoato)bis(2-oxido-3,5-dinitrobenzoic
 acid)tricopper--diaquabis(2-hydroxy-3,5-dinitrobenzoato)(2-oxido-3,5-dinitrobenzoic
 acid)copper--water (0.54/0.92/4): a reformulation?
;
_journal_coeditor_code           HB6222
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1503
_journal_page_last               m1505
_journal_paper_doi               10.1107/S1600536805021069
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac
;
[Cu3 (C7 H3 N2 O7)2 (C7 H2 N2 O7)2 (H2 O)4]0.54
[Cu (C7 H3 N2 O7)2 (H2 O)2]0.92 , 4H2 O
;
_chemical_formula_moiety
'0.54C28 H18 Cu3 N8 O32 , 0.92C14 H10 Cu N4 O16 , 4H2 O'
_chemical_formula_sum            'C28 H26.92 Cu2.54 N8 O36'
_chemical_formula_weight         1212.89
_chemical_name_systematic
;tetraaquabis(2-hydroxy-3,5-dinitrobenzoic
 acid)bis(2-oxido-3,5-
dinitrobenzoato)tricopper--diaquabis(2-hydroxy-3,5-dinitrobenzoato)copper--water
(0.54/0.92/4)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 94.6710(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.8491(3)
_cell_length_b                   14.2301(3)
_cell_length_c                   13.3928(3)
_cell_measurement_reflns_used    11957
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      24.2
_cell_measurement_theta_min      2.9
_cell_volume                     2060.76(9)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2002)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>, 1993)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 1.00
_diffrn_measured_fraction_theta_max 1.00
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \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  0.025
_diffrn_reflns_av_sigmaI/netI    0.016
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            16047
_diffrn_reflns_theta_full        25.2
_diffrn_reflns_theta_max         25.2
_diffrn_reflns_theta_min         2.4
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.439
_exptl_absorpt_correction_T_max  0.802
_exptl_absorpt_correction_T_min  0.647
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.955
_exptl_crystal_density_meas      1.935
_exptl_crystal_density_method    'flotation in CH~3~Br--CCl~4~'
_exptl_crystal_description       block
_exptl_crystal_F_000             1225.2
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.44
_refine_diff_density_min         -0.44
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.199
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     349
_refine_ls_number_reflns         3725
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.199
_refine_ls_R_factor_all          0.043
_refine_ls_R_factor_gt           0.039
_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^)+(0.0308P)^2^+3.2758P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.095
_refine_ls_wR_factor_ref         0.097
_reflns_number_gt                3466
_reflns_number_total             3725
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb6222.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_sg_symbol_H-M      'P 21/c'
_cod_database_code               2206430
_cod_database_fobs_code          2206430