Dicaesium Ethyltrimethylammonium Heptaphosphide‒Ammonia (1/2)
Korber, N.; Daniels, J.; Acta Crystallographica Section C 52 (1996) 2454–2457; doi:10.1107/S0108270196005902

data_2005517
_publ_contact_author
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Dr Nikolaus Korber
Institut f. Anorg. Chemie Universit\"at Bonn
Gerhard-Domagk-Str. 1
53121 Bonn
Germany
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_publ_section_title
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 Dicaesium Ethyltrimethylammonium Heptaphosphide--Ammonia (1/2)
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_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2454
_journal_page_last               2457
_journal_paper_doi               10.1107/S0108270196005902
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          '2Cs + , C5 H14 N + , P7 3- , 2(N H3)'
_chemical_formula_moiety         '2(Cs +)(C5 H14 N +) (P7 3-) 2(N H3)'
_chemical_formula_sum            'C5 H20 Cs2 N3 P7'
_chemical_formula_weight         604.86
_chemical_name_systematic
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Dicaesium ethyltrimethylammonium heptaphosphide-ammonia (1/2)
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_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 94.32(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.890(2)
_cell_length_b                   12.286(3)
_cell_length_c                   13.579(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      14
_cell_measurement_theta_min      7
_cell_volume                     1978.0(7)
_computing_cell_refinement       'CELDIM CAD-4'
_computing_data_collection       'CAD4 (Enraf-Nonius, 1989)'
_computing_data_reduction        'MoLEN (Fair, 1990)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_measurement_device       'Enraf-Nonius CAD4'
_diffrn_measurement_method       'variable scan speed \w/2\q scans'
_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  0.0750
_diffrn_reflns_av_sigmaI/netI    0.0400
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            9174
_diffrn_reflns_theta_max         23.01
_diffrn_reflns_theta_min         2.20
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    4.238
_exptl_absorpt_correction_T_max  0.9995
_exptl_absorpt_correction_T_min  0.8247
_exptl_absorpt_correction_type   'empirical via \y-scans'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.031
_exptl_crystal_description       block
_exptl_crystal_F_000             1144
_refine_diff_density_max         1.811
_refine_diff_density_min         -1.404
_refine_ls_extinction_coef       0.0007(2)
_refine_ls_extinction_method     'SHELXL93 (Sheldrick, 1993)'
_refine_ls_goodness_of_fit_all   1.199
_refine_ls_goodness_of_fit_obs   1.221
_refine_ls_matrix_type           full
_refine_ls_number_parameters     177
_refine_ls_number_reflns         2743
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.190
_refine_ls_restrained_S_obs      1.212
_refine_ls_R_factor_all          0.0441
_refine_ls_R_factor_obs          0.0408
_refine_ls_shift/esd_max         -0.008
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0634P)^2^+3.3792P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1073
_refine_ls_wR_factor_obs         0.1055
_reflns_number_observed          2568
_reflns_number_total             2743
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            jz1122.cif
_cod_data_source_block           j89
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0634P)^2^+3.3792P] 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^)+(0.0634P)^2^+3.3792P] 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/n'
_cod_database_code               2005517