Na~2~Co(H~2~PO~4~)~4~·4H~2~O
Guesmi, Abderrahmen; Zid, Mohamed Faouzi; Driss, Ahmed; Acta Crystallographica Section C 56 (2000) 511–512; doi:10.1107/S0108270199015279

data_2010915
_publ_section_title
;
 Na~2~Co(H~2~PO~4~)~4~&#x00B7;4H~2~O
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              511
_journal_page_last               512
_journal_paper_doi               10.1107/S0108270199015279
_journal_volume                  56
_journal_year                    2000
_chemical_formula_moiety         'H16 Co Na2 O20 P4'
_chemical_formula_structural     'Na2 Co (H2 P O4)4 , 4H2 O'
_chemical_formula_sum            'Co H16 Na2 O20 P4'
_chemical_formula_weight         564.92
_chemical_name_systematic
;
T\'etradihydrog\'enophosphate de cobalt et de sodium t\'etrahydrate
;
_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'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 115.800(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.2516(7)
_cell_length_b                   10.723(3)
_cell_length_c                   12.142(6)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      10
_cell_volume                     850.0(5)
_computing_cell_refinement       'CAD-4 EXPRESS'
_computing_data_collection
'CAD-4 EXPRESS (Duisenberg, 1992; Macicek & Yordanov, 1992)'
_computing_data_reduction        'MolEN (Fair, 1990)'
_computing_molecular_graphics    'ORTEPIII (Johnson & Burnett, 1997)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71069
_diffrn_reflns_av_R_equivalents  .007
_diffrn_reflns_av_sigmaI/netI    .010
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2049
_diffrn_reflns_theta_max         26.96
_diffrn_reflns_theta_min         2.66
_diffrn_standards_decay_%        1.8
_diffrn_standards_interval_time  120
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.539
_exptl_absorpt_correction_T_max  .575
_exptl_absorpt_correction_T_min  .487
_exptl_absorpt_correction_type   \y-scan
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    2.207
_exptl_crystal_density_meas      2.204
_exptl_crystal_density_method    flotation
_exptl_crystal_description       prism
_exptl_crystal_F_000             570
_exptl_crystal_size_max          .50
_exptl_crystal_size_mid          .40
_exptl_crystal_size_min          .36
_refine_diff_density_max         .374
_refine_diff_density_min         -.312
_refine_ls_extinction_coef       .0090(10)
_refine_ls_extinction_method     'SHELXL93 (Sheldrick, 1993)'
_refine_ls_goodness_of_fit_all   1.171
_refine_ls_goodness_of_fit_ref   1.186
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     157
_refine_ls_number_reflns         1845
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.171
_refine_ls_restrained_S_obs      1.186
_refine_ls_R_factor_all          .021
_refine_ls_R_factor_gt           .020
_refine_ls_shift/esd_mean        .001
_refine_ls_shift/su_max          .003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0275P)^2^+0.5564P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .057
_refine_ls_wR_factor_ref         .056
_reflns_number_gt                1762
_reflns_number_total             1845
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gs1053.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0275P)^2^+0.5564P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1/[\s^2^(Fo^2^)+(0.0275P)^2^+0.5564P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2010915