Dipotassium cobalt(II) bishydrogenphosphite(III) dihydrate, K~2~Co(HPO~3~)~2~.2H~2~O
Ouarsal, Rachid; Essehli, Rachid; Lachkar, Mohammed; Zenkouar, Mohammed; Dusek, Michal; Fejfarova, Karla; El Bali, Brahim; Acta Crystallographica, Section E 60 (2004) i66–i68; doi:10.1107/S1600536804007895

data_2203667
_publ_section_title
;
Dipotassium cobalt(II) bishydrogenphosphite(III)
dihydrate, K~2~Co(HPO~3~)~2~.2H~2~O
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica, Section E'
_journal_page_first              i66
_journal_page_last               i68
_journal_paper_doi               10.1107/S1600536804007895
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          'K2 Co (H P O3)2 (H2 O)2'
_chemical_formula_structural     'K2 Co (H P O3)2 (H2 O)2'
_chemical_formula_sum            'Co H6 K2 O8 P2'
_chemical_formula_weight         333.1
_chemical_name_systematic        ' ?'
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 116.02(5)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.538(6)
_cell_length_b                   5.319(2)
_cell_length_c                   7.327(4)
_cell_measurement_reflns_used    40
_cell_measurement_temperature    295
_cell_measurement_theta_max      15
_cell_measurement_theta_min      10
_cell_volume                     439.1(4)
_computing_cell_refinement       'KM4B8 (Galdecki et al., 1996)'
_computing_data_collection       'KM4B8 (Galdecki et al., 1996)'
_computing_data_reduction        'Jana2000 (Petricek & Dusek, 2000)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_publication_material  'Jana2000 (Petricek & Dusek, 2000)'
_computing_structure_refinement  'Jana2000 (Petricek & Dusek, 2000)'
_computing_structure_solution    'SIR97 (Altomare et al., 1997)'
_database_code_amcsd             0010429
_diffrn_measured_fraction_theta_full 1.00
_diffrn_measurement_device_type  'Oxford Diffraction point detector'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0190
_diffrn_reflns_av_sigmaI/netI    0.0213
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            1048
_diffrn_reflns_theta_full        28.02
_diffrn_reflns_theta_max         28.02
_diffrn_reflns_theta_min         3.09
_diffrn_standards_decay_%        0.3
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.276
_exptl_absorpt_correction_T_max  0.708
_exptl_absorpt_correction_T_min  0.651
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   '(JANA2000; Petricek and Dusek, 2000)'
_exptl_crystal_colour            'light pink'
_exptl_crystal_density_diffrn    2.518
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             330
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.23
_refine_diff_density_min         -0.30
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.22
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_parameters     45
_refine_ls_number_reflns         583
_refine_ls_R_factor_all          0.0355
_refine_ls_R_factor_gt           0.0220
_refine_ls_shift/su_max          0.0070
_refine_ls_shift/su_mean         0.0005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/(\s^2^(I)+0.0016I^2^)'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0634
_refine_ls_wR_factor_ref         0.0695
_reflns_number_gt                474
_reflns_number_total             583
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            wm6012.cif
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Gaussian' changed to 'gaussian'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_geom_angle_publ_flag' value 'No' changed to 'no' according
to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (103 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_formula_sum        'Co1 H6 K2 O8 P2'
_cod_database_code               2203667
_amcsd_formula_title             K2Co(HPO3)2*2H2O