KHCoP~2~O~7~·2H~2~O: a novel acidic pyrophosphate
Harcharras, Mohamed; Goubitz, Kees; Ennaciri, Abdelaziz; Assaaoudi, Hassane; Schenk, Henk; Acta Crystallographica Section C 59 (2003) i57–i58; doi:10.1107/S0108270103010084

data_2013238
_publ_section_title
;
 KHCoP~2~O~7~&#x00B7;2H~2~O: a novel acidic pyrophosphate
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              i57
_journal_page_last               i58
_journal_paper_doi               10.1107/S0108270103010084
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          'K H Co P2 O7, 2H2 O'
_chemical_formula_moiety         'K Co (H P2 O7), 2H2 O'
_chemical_formula_sum            'Co H5 K O9 P2'
_chemical_formula_weight         309.01
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_formula_units_Z            4
_cell_length_a                   15.4724(15)
_cell_length_b                   7.7881(8)
_cell_length_c                   6.4942(6)
_cell_measurement_reflns_used    955
_cell_measurement_temperature    250
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.63
_cell_volume                     782.55(13)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor, 1997)'
_computing_data_collection       KappaCCD
_computing_data_reduction
'Denzo and Scalepack (Otwinowski & Minor, 1997)'
_computing_molecular_graphics
;
PLATON (Spek, 2003), ORTEP (Johnson, 1970), PLUTON (Spek, 1991)
;
_computing_publication_material  'xtal BONDLA CIFIO PLATON'
_computing_structure_refinement  'xtal3.7 (Hall et al., 2000) CRYLSQ'
_computing_structure_solution    'DIRDIF96 (Beurskens et al., 1996)'
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 1.0
_diffrn_measured_fraction_theta_max 1.0
_diffrn_measurement_device       'Nonius KappaCCD'
_diffrn_measurement_method       \f-scans
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .041
_diffrn_reflns_av_sigmaI/netI    .024
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            4664
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.63
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.157
_exptl_absorpt_correction_T_max  0.669
_exptl_absorpt_correction_T_min  0.569
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'MULABS; Blessing, 1995'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.623
_exptl_crystal_density_meas      ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             612
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.04
_refine_diff_density_max         .619
_refine_diff_density_min         -.972
_refine_ls_extinction_coef       163E1(12)
_refine_ls_extinction_expression 'Eq22 p292 Cryst. Comp. Munksgaard 1970'
_refine_ls_extinction_method     'Zachariasen (1967)'
_refine_ls_goodness_of_fit_all   1.378
_refine_ls_goodness_of_fit_ref   1.374
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     80
_refine_ls_number_reflns         955
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          .034
_refine_ls_R_factor_gt           .034
_refine_ls_shift/su_max          .042
_refine_ls_shift/su_mean         .001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'1/[900. + 0.01*(\s(F~o~^2^)^2^) + 0.01/(\s(F~o~^2^))]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .039
_refine_ls_wR_factor_ref         .039
_reflns_number_gt                955
_reflns_number_observed          955
_reflns_number_total             955
_reflns_threshold_expression     'Fsqd >  .00 sig(Fsqd)'
_cod_data_source_file            av1135.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        782.56(14)
_cod_original_sg_symbol_Hall     -p_2ac_2n
_cod_original_formula_sum        'H5 Co K O9 P2'
_cod_database_code               2013238
_cod_database_fobs_code          2013238