Layer structure of (NH~4~)CoPO~4~
Yakubovich, Olga V.; Karimova, Oksana V.; Dimitrova, Olga V.; Massa, Werner; Acta Crystallographica Section C 55 (1999) 151–153; doi:10.1107/S0108270198011639

data_2008122
_publ_section_title
;
 Layer structure of (NH~4~)CoPO~4~
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              151
_journal_page_last               153
_journal_paper_doi               10.1107/S0108270198011639
_journal_volume                  55
_journal_year                    1999
_chemical_formula_analytical     'NH4 Co PO4 H2O'
_chemical_formula_moiety         '(N H4 )  Co P O4 .H2 O'
_chemical_formula_structural     NH4[CoPO4(H2O)]
_chemical_formula_sum            'Co H6 N O5 P'
_chemical_formula_weight         189.96
_chemical_name_systematic
;
cobalt ammonium hydrate phosphate
;
_space_group_IT_number           31
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac -2'
_symmetry_space_group_name_H-M   'P m n 21'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   5.6210(10)
_cell_length_b                   8.7660(10)
_cell_length_c                   4.7970(10)
_cell_measurement_reflns_used    2085
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.0
_cell_measurement_theta_min      2.4
_cell_volume                     236.37(7)
_computing_cell_refinement       'IPDS CELL  (Stoe 1997)'
_computing_data_collection       'IPDS EXPOSE (Stoe 1997)'
_computing_data_reduction        'IPDS INTEGRATE (Stoe 1997)'
_computing_molecular_graphics    'DIAMOND (Bergerhoff 1996)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device       'STOE IPDS diffractometer'
_diffrn_measurement_method
'\f = 0-200\%, (\D\f =  2\%, d = 60 mm, t = 5 min)'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0230
_diffrn_reflns_av_sigmaI/netI    0.0184
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            1702
_diffrn_reflns_theta_full        28.04
_diffrn_reflns_theta_max         28.04
_diffrn_reflns_theta_min         4.31
_exptl_absorpt_coefficient_mu    3.897
_exptl_absorpt_correction_T_max  0.865
_exptl_absorpt_correction_T_min  0.602
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            'dark pink'
_exptl_crystal_density_diffrn    2.669
_exptl_crystal_density_meas      ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             190
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.308
_refine_diff_density_min         -0.311
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   0.000(15)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.145
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     57
_refine_ls_number_reflns         594
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.142
_refine_ls_R_factor_all          0.0152
_refine_ls_R_factor_gt           0.0145
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0236P)^2^+0.0176P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0368
_reflns_number_observed          580
_reflns_number_total             594
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            av1025.cif
_cod_data_source_block           coph2
_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        236.37(8)
_cod_original_formula_sum        'H6 Co N O5 P'
_cod_database_code               2008122
_cod_database_fobs_code          2008122