Crystal structure of diaqua(magnesium,cobalt) bis(hydroxyboro)bisphosphate monohydrate, Mg~1-x~Co~x~(H~2~O)~2~[B~2~P~2~O~8~(OH)~2~] · H~2~O (x ≈ 0.25)
Ewald, B.; Öztan, Y.; Prots, Yu.; Kniep, R.; Zeitschrift für Kristallographie - New Crystal Structures 220 (2005) 535–536; doi:

data_8102931
_publ_section_title
;
Crystal structure of diaqua(magnesium,cobalt) bis(hydroxyboro)bisphosphate 
monohydrate, Mg~1-x~Co~x~(H~2~O)~2~[B~2~P~2~O~8~(OH)~2~] &#x00B7; H~2~O 
(x &#x2248; 0.25)
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              535
_journal_page_last               536
_journal_volume                  220
_journal_year                    2005
_chemical_formula_sum            'B2 Co0.25 H8 Mg0.75 O13 P2'
_chemical_formula_weight         332.59
_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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2005-11-10T18:00:00-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90.26(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.7591(5)
_cell_length_b                   14.654(1)
_cell_length_c                   8.2382(5)
_cell_measurement_temperature    293(2)
_cell_volume                     936.69(10)
_computing_cell_refinement       'CrystalClear (Rigaku Corp., 2000)'
_computing_data_collection       'CrystalClear (Rigaku Corp., 2000)'
_computing_data_reduction        'CrystalClear (Rigaku Corp., 2000)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      295.15
_diffrn_detector_area_resol_mean 14.6199
_diffrn_measurement_details
;
scan:
    Number of images: 400
               Slice: -170.0000 - 70.0000
         Image width: 0.6000
            Exp time: 60.0000
       Rotation axis: Phi
               Omega: 0.0000
                 Chi: 0.0000
                 Phi: 0.0000
                 XTD: 42.1260
              2theta: -20.0000
scan:
    Number of images: 100
               Slice: -35.0000 - 25.0000
         Image width: 0.6000
            Exp time: 60.0000
       Rotation axis: Omega
               Omega: 0.0000
                 Chi: -90.0000
                 Phi: -40.0000
                 XTD: 42.1260
              2theta: -20.0000
;
_diffrn_measurement_device       'Rigaku AFC7'
_diffrn_measurement_method       oscillation
_diffrn_radiation_detector       'Mercury CCD'
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_source         'Sealed Tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.027
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            8290
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         2.63
_diffrn_source_current           40.0000
_diffrn_source_power             2.0000
_diffrn_source_voltage           50.0000
_exptl_absorpt_coefficient_mu    1.019
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9092
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            rose
_exptl_crystal_density_diffrn    2.358
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'irregular shape'
_exptl_crystal_F_000             671
_exptl_crystal_size_max          0.090
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.416
_refine_diff_density_min         -0.595
_refine_ls_extinction_coef       0.0088(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.210
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     197
_refine_ls_number_reflns         2645
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.210
_refine_ls_R_factor_all          0.049
_refine_ls_R_factor_gt           0.040
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0322P)^2^+1.5642P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.090
_refine_ls_wR_factor_ref         0.098
_reflns_number_gt                2304
_reflns_number_total             2645
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            409862.cff
_cod_data_source_block           Mg1-xCox(H2O)2[B2P2O8(OH)2]&#x00B7;H2O(x=0.25)
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' 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_cell_volume        936.7(3)
_cod_original_sg_symbol_H-M      P12(1)/c1
_cod_original_formula_sum        'H8 B2 Co0.25 Mg0.75 O13 P2'
_cod_database_code               8102931