Copper diphosphonates with zero-, one- and two-dimensional structures: ferrimagnetism in layer compound Cu3(ImhedpH)2·2H2O [ImhedpH4 = (1-C3H3N2)CH2C(OH)(PO3H2)2]
Cao, Deng-Ke; Xie, Xiao-Ji; Li, Yi-Zhi; Zheng, Li-Min; Dalton Transactions  (2008) 5008–5015; doi:10.1039/b805487h

data_7004316
_publ_section_title
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 Copper diphosphonates with zero-, one- and two-dimensional structures:
 ferrimagnetism in layer compound Cu3(ImhedpH)2&#x00B7;2H2O [ImhedpH4 =
 (1-C3H3N2)CH2C(OH)(PO3H2)2]
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_journal_issue                   37
_journal_name_full               'Dalton Transactions'
_journal_page_first              5008
_journal_page_last               5015
_journal_paper_doi               10.1039/b805487h
_journal_year                    2008
_chemical_formula_moiety         'C10 H18 Cu N4 O14 P4'
_chemical_formula_sum            'C10 H18 Cu N4 O14 P4'
_chemical_formula_weight         605.70
_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                80.652(6)
_cell_angle_beta                 78.583(5)
_cell_angle_gamma                81.676(6)
_cell_formula_units_Z            1
_cell_length_a                   6.0186(19)
_cell_length_b                   8.509(3)
_cell_length_c                   10.039(3)
_cell_measurement_reflns_used    830
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.997
_cell_measurement_theta_min      2.9885
_cell_volume                     493.9(3)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Bruker Smart Apex CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0206
_diffrn_reflns_av_sigmaI/netI    0.0486
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            2572
_diffrn_reflns_theta_full        25.49
_diffrn_reflns_theta_max         25.49
_diffrn_reflns_theta_min         2.09
_exptl_absorpt_coefficient_mu    1.515
_exptl_absorpt_correction_T_max  0.927
_exptl_absorpt_correction_T_min  0.897
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS,(Bruker, 2000)'
_exptl_crystal_colour            'navy blue'
_exptl_crystal_density_diffrn    2.037
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blocky
_exptl_crystal_F_000             307
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.585
_refine_diff_density_min         -0.603
_refine_diff_density_rms         0.113
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     151
_refine_ls_number_reflns         1796
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.097
_refine_ls_R_factor_all          0.0576
_refine_ls_R_factor_gt           0.0489
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0668P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1162
_refine_ls_wR_factor_ref         0.1215
_reflns_number_gt                1550
_reflns_number_total             1796
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b805487h.txt
_cod_data_source_block           Cu(ImhedpH3)2
_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 
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_cod_database_code               7004316