Cu4{CH3C(OH)(PO3 )2}2(C4H4N2)(H2O)4: a novel, three-dimensional copper diphosphonate with metamagnetismElectronic supplementary information (ESI) available: views of structure 1, temperature dependence of ac magnetic susceptibility and field dependence of magnetization of 1. See http://www.rsc.org/suppdata/cc/b1/b106780j/
Yin, Ping; Zheng, Li-Min; Gao, Song; Xin, Xin-Quan; Chemical Communications  (2001) 2346–; doi:10.1039/b106780j

data_7114709
_publ_section_title
;
 Cu4{CH3C(OH)(PO3 )2}2(C4H4N2)(H2O)4: a novel, three-dimensional copper
 diphosphonate with metamagnetismElectronic supplementary information
 (ESI) available: views of structure 1, temperature dependence of ac
 magnetic susceptibility and field dependence of magnetization of 1. See
 http://www.rsc.org/suppdata/cc/b1/b106780j/
;
_journal_issue                   22
_journal_name_full               'Chemical Communications'
_journal_page_first              2346
_journal_paper_doi               10.1039/b106780j
_journal_year                    2001
_chemical_formula_sum            'C8 H20 Cu4 N2 O18 P4'
_chemical_formula_weight         810.30
_chemical_name_systematic
; 
? 
;
_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                86.035(6)
_cell_angle_beta                 87.889(6)
_cell_angle_gamma                82.809(5)
_cell_formula_units_Z            1
_cell_length_a                   6.248(2)
_cell_length_b                   8.035(3)
_cell_length_c                   11.014(4)
_cell_measurement_reflns_used    1467
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.01
_cell_measurement_theta_min      3.06
_cell_volume                     547.0(3)
_computing_cell_refinement       'Bruker SAINT software (Bruker, 1999)'
_computing_data_collection       'Siemens SMART software (Siemens, 1996)'
_computing_data_reduction        'Bruker SAINT software (Bruker, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 4K
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Siemens SMART CCD'
_diffrn_measurement_method       CCD
_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  0.0679
_diffrn_reflns_av_sigmaI/netI    0.0452
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2823
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         2.56
_diffrn_standards_decay_%        0.0
_exptl_absorpt_coefficient_mu    4.220
_exptl_absorpt_correction_T_max  0.9945
_exptl_absorpt_correction_T_min  0.5654
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    2.459
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             402
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.214
_refine_diff_density_min         -1.027
_refine_diff_density_rms         0.191
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     187
_refine_ls_number_reflns         1909
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0550
_refine_ls_R_factor_gt           0.0468
_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^)+(0.0855P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1211
_refine_ls_wR_factor_ref         0.1262
_reflns_number_gt                1641
_reflns_number_total             1909
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b106780j.txt
_cod_data_source_block           Cu4(hedp)2(pz)(H2O)4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        547.1(3)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7114709