Cobalt Silicon Diphosphate, Co~2~Si(P~2~O~7~)~2~
Glaum, R.; Schmidt, A.; Acta Crystallographica Section C 52 (1996) 762–764; doi:10.1107/S0108270195016982

data_2004765
_publ_section_title
;
 Cobalt Silicon Diphosphate, Co~2~Si(P~2~O~7~)~2~
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              762
_journal_page_last               764
_journal_paper_doi               10.1107/S0108270195016982
_journal_volume                  52
_journal_year                    1996
_chemical_formula_structural     Co~2~Si(P~2~O~7~)~2~
_chemical_formula_sum            'Co2 O14 P4 Si'
_chemical_formula_weight         493.83
_chemical_name_systematic        'Cobalt Silicon Diphosphate'
_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'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 103.418(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.897(2)
_cell_length_b                   4.9442(5)
_cell_length_c                   12.2950(10)
_cell_measurement_reflns_used    '68 (19 independent)'
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.9
_cell_measurement_theta_min      16.5
_cell_volume                     999.11(18)
_computing_cell_refinement       STADI4
_computing_data_collection       'STADI4 software (Stoe & Cie, 1995)'
_computing_data_reduction        STADI4
_computing_molecular_graphics    'ATOMS (Dowty, 1995)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'AED-2 diffractometer'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0381
_diffrn_reflns_av_sigmaI/netI    0.0295
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            5468
_diffrn_reflns_theta_max         29.95
_diffrn_reflns_theta_min         2.48
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    4.174
_exptl_absorpt_correction_T_max  0.7250
_exptl_absorpt_correction_T_min  0.5873
_exptl_absorpt_correction_type   '\y scan (North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            'pale violet'
_exptl_crystal_density_diffrn    3.283
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             960
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.408
_refine_diff_density_min         -0.404
_refine_ls_extinction_coef       0.0018(2)
_refine_ls_extinction_method     'SHELXL93 (Sheldrick, 1993)'
_refine_ls_goodness_of_fit_all   1.047
_refine_ls_goodness_of_fit_obs   1.096
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     97
_refine_ls_number_reflns         1446
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_restrained_S_obs      1.096
_refine_ls_R_factor_all          0.0398
_refine_ls_R_factor_obs          0.0200
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0247P)^2^+0.5839P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0505
_refine_ls_wR_factor_obs         0.0460
_reflns_number_observed          1123
_reflns_number_total             1446
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            jz1108.cif
_cod_data_source_block           cosipo
_cod_depositor_comments
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The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (18
times).

'_geom_bond_publ_flag' value 'N' changed to 'n' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (6
times).

'_geom_angle_publ_flag' value 'N' changed to 'n' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (33
times).

'_geom_angle_publ_flag' value 'Y' changed to 'y' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (11 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0247P)^2^+0.5839P] 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^)+(0.0247P)^2^+0.5839P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        999.1(2)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'Co2 O14 P4 Si1'
_cod_database_code               2004765