Co₃(2-OOCC₆H₄PO₃)₂(H₂O)₃·H₂O: a layered metal phosphonate showing reversible dehydration-rehydration behavior and ferrimagnetism.
Wang, Peng-Fei; Cao, Deng-Ke; Bao, Song-Song; Jin, Hao-Jun; Li, Yi-Zhi; Wang, Tian-Wei; Zheng, Li-Min; Dalton transactions (Cambridge, England : 2003) 40 (2011) 1307–1312; doi:10.1039/c0dt01019g

data_7014633
_publ_section_title
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 Co&#x2083;(2-OOCC&#x2086;H&#x2084;PO&#x2083;)&#x2082;(H&#x2082;O)&#x2083;&#x00B7;H&#x2082;O:
 a layered metal phosphonate showing reversible dehydration-rehydration
 behavior and ferrimagnetism.
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_journal_issue                   6
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1307
_journal_page_last               1312
_journal_paper_doi               10.1039/c0dt01019g
_journal_volume                  40
_journal_year                    2011
_chemical_formula_sum            'C14 H16 O14 P2 Zn3'
_chemical_formula_weight         666.32
_chemical_name_systematic
;
?
;
_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                 100.887(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.764(2)
_cell_length_b                   7.2014(13)
_cell_length_c                   24.274(4)
_cell_measurement_reflns_used    2355
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.0265
_cell_measurement_theta_min      2.955
_cell_volume                     2019.4(6)
_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      298(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker Smart Aepex CCD'
_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  0.0886
_diffrn_reflns_av_sigmaI/netI    0.0833
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            9537
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.71
_exptl_absorpt_coefficient_mu    3.769
_exptl_absorpt_correction_T_max  0.471
_exptl_absorpt_correction_T_min  0.454
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.192
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blocky
_exptl_crystal_F_000             1328
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.934
_refine_diff_density_min         -0.859
_refine_diff_density_rms         0.201
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         3555
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0691
_refine_ls_R_factor_gt           0.0541
_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^)+(0.0590P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1217
_refine_ls_wR_factor_ref         0.1283
_reflns_number_gt                2865
_reflns_number_total             3555
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0DT01019G.TXT
_cod_data_source_block           zn
_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 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7014633