Ni~2~Si(P~2~O~7~)~2~
Toubi, Yahya; Essehli, Rachid; Dušek, Michal; Fejfarová, Karla; El Bali, Brahim; Acta Crystallographica Section E 65 (2009) i55–; doi:10.1107/S1600536809021734

data_2222402
_publ_section_title
;
 Ni~2~Si(P~2~O~7~)~2~
;
_journal_coeditor_code           MG2073
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i55
_journal_paper_doi               10.1107/S1600536809021734
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'Ni2 Si (P2 O7)2'
_chemical_formula_structural     'Ni2 Si (P2 O7)2'
_chemical_formula_sum            'Ni2 O14 P4 Si'
_chemical_formula_weight         493.3
_chemical_name_common            'nickel silicon diphosphate'
_chemical_name_systematic
;
dinickel(II) silicon bis[diphosphate(4-)]
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 103.693(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.8615(9)
_cell_length_b                   4.8948(2)
_cell_length_c                   12.1925(5)
_cell_measurement_reflns_used    3598
_cell_measurement_temperature    295
_cell_measurement_theta_max      26.4918
_cell_measurement_theta_min      2.6616
_cell_volume                     977.69(8)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2006)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2006)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2006)'
_computing_molecular_graphics    'DIAMOND (Brandenburg & Putz, 2005)'
_computing_publication_material
'JANA2006 (Pet\<r\'i\<cek <i>et al.</i>, 2006)'
_computing_structure_refinement
'JANA2006 (Pet\<r\'i\<cek <i>et al.</i>, 2006)'
_computing_structure_solution
'<i>Superflip</i> (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      295
_diffrn_detector_area_resol_mean 20.7567
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measurement_device       'four-cycle diffractometer'
_diffrn_measurement_device_type
;
Oxford Diffraction Xcalibur diffractometer with
Atlas (Gemini ultra Cu) detector
;
_diffrn_measurement_method       'Rotation method data acquisition using \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0226
_diffrn_reflns_av_sigmaI/netI    0.0162
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            4978
_diffrn_reflns_reduction_process
;
Integration of the CCD images was done by program CrysAlis RED
(Oxford Diffraction, 2006). The same program was used for indexing of the
crystal shape, its refinement and absorption correction.
;
_diffrn_reflns_theta_full        26.48
_diffrn_reflns_theta_max         26.48
_diffrn_reflns_theta_min         3.43
_exptl_absorpt_coefficient_mu    4.723
_exptl_absorpt_correction_T_max  0.829
_exptl_absorpt_correction_T_min  0.438
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   '(CrysAlis RED; Oxford Diffraction, 2006)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    3.3506
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             968
_exptl_crystal_size_max          0.2707
_exptl_crystal_size_mid          0.1624
_exptl_crystal_size_min          0.0662
_refine_diff_density_max         0.22
_refine_diff_density_min         -0.23
_refine_ls_extinction_coef       37E1(8)
_refine_ls_extinction_method
'B--C type 1 Lorentzian isotropic (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_ref   1.34
_refine_ls_number_constraints    0
_refine_ls_number_parameters     97
_refine_ls_number_reflns         1013
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0201
_refine_ls_R_factor_gt           0.0164
_refine_ls_shift/su_max          0.0097
_refine_ls_shift/su_mean         0.0008
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/[\s^2^(I)+0.0004I^2^]
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0440
_refine_ls_wR_factor_ref         0.0445
_reflns_number_gt                877
_reflns_number_total             1013
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            mg2073.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_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 (36 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_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 (36 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'Ni2 O14 P4 Si1'
_cod_database_code               2222402
_cod_database_fobs_code          2222402