Dipotassium diaquabis(methylenediphosphonato-κ^2^<i>O</i>,<i>O</i>')cobaltate(II)
Visser, H.G.; Venter, J.A.; Van der Merwe, K.A.; Acta Crystallographica Section E 66 (2010) m159–; doi:10.1107/S160053680905106X

data_2224941
_publ_section_title
;
 Dipotassium
 diaquabis(methylenediphosphonato-\k^2^<i>O</i>,<i>O</i>')cobaltate(II)
;
_journal_coeditor_code           DS2013
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m159
_journal_paper_doi               10.1107/S160053680905106X
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'K2 [Co (C H4 O6 P2)2 (H2 O)2]'
_chemical_formula_moiety         '2(K +), C2 H12 Co O14 P4 2-'
_chemical_formula_sum            'C2 H12 Co K2 O14 P4'
_chemical_formula_weight         521.13
_chemical_name_systematic
;
Dipotassium
diaquabis(methylenediphosphonato-\k^2^<i>O</i>,<i>O</i>')cobaltate(II)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                91.334(2)
_cell_angle_beta                 93.304(2)
_cell_angle_gamma                93.333(2)
_cell_formula_units_Z            2
_cell_length_a                   6.4523(3)
_cell_length_b                   8.7056(3)
_cell_length_c                   13.1930(5)
_cell_measurement_reflns_used    5231
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.34
_cell_measurement_theta_min      2.13
_cell_volume                     738.32(5)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT-Plus and XPREP (Bruker, 2004)'
_computing_molecular_graphics    'DIAMOND (Brandenburg & Putz, 2005)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>,  1999)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type
;
Bruker X8 APEXII 4K Kappa CCD
;
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0357
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            13474
_diffrn_reflns_theta_full        28.35
_diffrn_reflns_theta_max         28.35
_diffrn_reflns_theta_min         3.09
_exptl_absorpt_coefficient_mu    2.231
_exptl_absorpt_correction_T_max  0.690
_exptl_absorpt_correction_T_min  0.635
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS (Bruker, 2004)
;
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    2.344
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Cuboid
_exptl_crystal_F_000             522
_exptl_crystal_size_max          0.283
_exptl_crystal_size_mid          0.173
_exptl_crystal_size_min          0.168
_refine_diff_density_max         0.953
_refine_diff_density_min         -0.554
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.181
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         3645
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      1.19
_refine_ls_R_factor_gt           0.0401
_refine_ls_shift/su_max          0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0164P)^2^+3.9058P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0956
_reflns_number_gt                3194
_reflns_number_total             3645
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            ds2013.cif
_cod_data_source_block           I
_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 

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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2224941