Poly[tetraaquadi-μ~6~-citrato-tetracopper(II)]: a redetermination
Drzewiecka, Aleksandra; Koziol, Anna E.; Lowczak, Maria; Lis, Tadeusz; Acta Crystallographica Section E 63 (2007) m2339–m2340; doi:10.1107/S1600536807039086

data_2215149
_publ_section_title
;
 Poly[tetraaquadi-\m~6~-citrato-tetracopper(II)]: a redetermination
;
_journal_coeditor_code           HG2275
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2339
_journal_page_last               m2340
_journal_paper_doi               10.1107/S1600536807039086
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Cu4 (C6 H4 O7)2 (H2 O)4]'
_chemical_formula_moiety         'C12 H16 Cu4 O18'
_chemical_formula_sum            'C12 H16 Cu4 O18'
_chemical_formula_weight         702.45
_chemical_name_systematic
;
Poly[tetraaquadi-\m~6~-citrato-tetracopper(II)]
;
_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           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 91.56(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.749(4)
_cell_length_b                   9.713(4)
_cell_length_c                   14.471(6)
_cell_measurement_reflns_used    12949
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      26.63
_cell_measurement_theta_min      2.85
_cell_volume                     1931.8(13)
_computing_cell_refinement       'CrysAlis CCD'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2003)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2003)'
_computing_molecular_graphics
;
SHELXTL/PC (Sheldrick, 1990) and
XtalDraw (Downs & Hall-Wallace, 2003)
;
_computing_publication_material  SHELXL97
_computing_structure_refinement
'SHELXL97 (Sheldrick, 1997) and WinGX (Farrugia, 1999)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Oxford Diffraction KM-4 CCD area-detector'
_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  0.0377
_diffrn_reflns_av_sigmaI/netI    0.0329
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            11784
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         26.51
_diffrn_reflns_theta_min         2.95
_diffrn_standards_interval_count O
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.442
_exptl_absorpt_correction_T_max  0.33
_exptl_absorpt_correction_T_min  0.15
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   '(CrysAlis RED; Oxford Diffraction, 2003)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    2.415
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1392
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.550
_refine_diff_density_min         -0.573
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         3973
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0349
_refine_ls_R_factor_gt           0.0272
_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^)+(0.043P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0665
_refine_ls_wR_factor_ref         0.0690
_reflns_number_gt                3341
_reflns_number_total             3973
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hg2275.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2215149
_cod_database_fobs_code          2215149