Distrontium nickel orthophosphate
Elbali, B.; Boukhari, A.; Holt, E. M.; Aride, J.; Acta Crystallographica Section C 49 (1993) 1131–1133; doi:10.1107/S0108270192012599

data_2001604
_publ_section_title
;
 Distrontium nickel orthophosphate
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1131
_journal_page_last               1133
_journal_paper_doi               10.1107/S0108270192012599
_journal_volume                  49
_journal_year                    1993
_chemical_formula_moiety         'Ni O8 P2 Sr2'
_chemical_formula_sum            'Ni O8 P2 Sr2'
_chemical_formula_weight         423.89
_chemical_name_systematic
;
    distrontium nickel orthophosphate
;
_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'
_cell_angle_alpha                90.0
_cell_angle_beta                 97.63(4)
_cell_angle_gamma                90.0
_cell_formula_units_Z            6
_cell_length_a                   11.631(7)
_cell_length_b                   9.929(2)
_cell_length_c                   8.990(2)
_cell_measurement_reflns_used    15
_cell_measurement_temperature    298
_cell_measurement_theta_max      17.43
_cell_measurement_theta_min      10.48
_cell_volume                     1029.0(7)
_computing_cell_refinement       'Syntex-Nicolet P3 data collection package'
_computing_data_collection       ' Syntex-Nicolet P3 data collection package'
_computing_data_reduction        'DREAM (Blessing, 1986)'
_computing_molecular_graphics    'CHEM3D (Rubenstein & Rubenstein, 1987)'
_computing_structure_refinement  'XRAY78 (Stewart, 1978)'
_computing_structure_solution    'MULTAN (Main et al., 1980)'
_diffrn_ambient_temperature      298
_diffrn_measurement_device       'Syntex P3 automated diffractometer'
_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
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4363
_diffrn_reflns_theta_max         30.0
_diffrn_reflns_theta_min         1.0
_diffrn_standards_decay_%        <5
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    182.32
_exptl_absorpt_correction_T_max  0.84
_exptl_absorpt_correction_T_min  0.68
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    4.103
_exptl_crystal_description       'irregular chunk'
_exptl_crystal_F_000             1188
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.80
_refine_diff_density_min         0.28
_refine_ls_goodness_of_fit_obs   0.42
_refine_ls_matrix_type           full
_refine_ls_number_parameters     179
_refine_ls_number_reflns         1616
_refine_ls_R_factor_obs          0.062
_refine_ls_shift/esd_max         0.64
_refine_ls_shift/esd_mean        0.19
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/\s(F)^2^'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.084
_reflns_number_observed          1616
_reflns_number_total             4363
_reflns_observed_criterion       I>3.0_\s(I)
_cod_data_source_file            hh1013.cif
_cod_data_source_block           holt_compound_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/\s(F)^2^' was changed to
'calc'. New tag '_refine_ls_weighting_details' was created. The value
of the new tag was set to 'w = 1/\s(F)^2^'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1029.1(7)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2001604