Hydrothermal synthesis and characterization of a layered cobalt phenylphosphonate, Co(PhPO3)(H2O).
Salami, T. O.; Fan, X.; Zavalij, P. Y.; Oliver, S. R. J.; Dalton transactions (Cambridge, England : 2003)  (2006) 1574–1578; doi:10.1039/b510942f

data_7006461
_publ_section_title
;
 Hydrothermal synthesis and characterization of a layered cobalt
 phenylphosphonate, Co(PhPO3)(H2O).
;
_journal_issue                   12
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1574
_journal_page_last               1578
_journal_paper_doi               10.1039/b510942f
_journal_year                    2006
_chemical_formula_moiety         'C6 H7 Co O4 P'
_chemical_formula_structural     'Co, (H2 O), (C6 H5 P O3)'
_chemical_formula_sum            'C6 H7 Co O4 P'
_chemical_formula_weight         233.01
_chemical_name_common            'Cobalt phenylphosphonate hydrate'
_space_group_IT_number           31
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac -2'
_symmetry_space_group_name_H-M   'P m n 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'SHELXL-97 & ZCIF'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   5.6238(10)
_cell_length_b                   14.391(3)
_cell_length_c                   4.8615(9)
_cell_measurement_reflns_used    1992
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      28.2
_cell_measurement_theta_min      2.8
_cell_volume                     393.45(13)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'ORTEP-3 (Farrugia,1997), ATOMS (Dowty,1999)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      294(2)
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 8.33
_diffrn_detector_type            'Bruker SmartApex'
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_details
;
Detector distance 5.171 cm.
Measured 1993 frames.
Frame width = 0.3 deg.
Frame size 512 pixels.
Frame time 10 sec.
Total time 7.47 hrs.
;
_diffrn_measurement_device_type  'three-circle diffractometer'
_diffrn_measurement_method       '\w scans'
_diffrn_measurement_specimen_support 'glass capillary'
_diffrn_orient_matrix_type       standard
_diffrn_orient_matrix_UB_11      0.0079258
_diffrn_orient_matrix_UB_12      0.1776487
_diffrn_orient_matrix_UB_13      -0.0013610
_diffrn_orient_matrix_UB_21      0.0425558
_diffrn_orient_matrix_UB_22      0.0019913
_diffrn_orient_matrix_UB_23      0.0679827
_diffrn_orient_matrix_UB_31      0.2010927
_diffrn_orient_matrix_UB_32      -0.0074232
_diffrn_orient_matrix_UB_33      -0.0143331
_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  0.0910
_diffrn_reflns_av_sigmaI/netI    0.0835
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            3229
_diffrn_reflns_theta_full        26.70
_diffrn_reflns_theta_max         26.70
_diffrn_reflns_theta_min         3.89
_diffrn_source_current           5
_diffrn_source_voltage           20
_diffrn_standards_decay_%        -0.46
_exptl_absorpt_coefficient_mu    2.350
_exptl_absorpt_correction_T_max  0.988
_exptl_absorpt_correction_T_min  0.595
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   XPREP
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.967
_exptl_crystal_density_method    'not measure'
_exptl_crystal_description       plate
_exptl_crystal_F_000             234
_exptl_crystal_id                'Scott/Salami Co-P-C-O...'
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.005
_refine_diff_density_max         0.696
_refine_diff_density_min         -0.792
_refine_diff_density_rms         0.100
_refine_ls_abs_structure_details '(Flack, 1983)'
_refine_ls_abs_structure_Flack   0.03(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.977
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     89
_refine_ls_number_reflns         890
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.977
_refine_ls_R_factor_all          0.0461
_refine_ls_R_factor_gt           0.0394
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.021P)^2^], P=(max(Fo^2^,0)+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0763
_refine_ls_wR_factor_ref         0.0778
_reflns_Friedel_coverage         0.749
_reflns_number_gt                783
_reflns_number_total             890
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b510942f.txt
_cod_data_source_block           0378
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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 
;
_cod_original_cell_volume        393.44(12)
_cod_database_code               7006461