Ein Zwölfring mit Phosphor(V), Kohlenstoff und Dimethylhydrazin als Ringbausteinen und grossen endocyclischen Torsionswinkeln um die N–N-Bindungen
Engelhardt, U.; Rosefid, M.; Acta Crystallographica Section C 50 (1994) 775–777; doi:10.1107/S0108270193008844

data_2009734
_publ_section_title
;
 Ein Zw\"olfring mit Phosphor(V), Kohlenstoff und Dimethylhydrazin als
 Ringbausteinen und grossen endocyclischen Torsionswinkeln um die
 N--N-Bindungen
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              775
_journal_page_last               777
_journal_paper_doi               10.1107/S0108270193008844
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C22 H34 N8 O4 P2 S2'
_chemical_formula_weight         600.63
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_atom_type_scat_source
' Cromer & Mann (1968); Stewart, Davidson & Simpson (1965)'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.647(5)
_cell_length_b                   11.738(2)
_cell_length_c                   11.415(3)
_cell_measurement_reflns_used    78
_cell_measurement_temperature    293
_cell_measurement_theta_max      12.5
_cell_measurement_theta_min      5
_cell_volume                     2900.5(11)
_diffrn_measurement_device       'Enraf-Nonius CAD4'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.01
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1989
_diffrn_reflns_theta_max         22
_diffrn_standards_decay_%        <1
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.27
_exptl_absorpt_correction_type   keine
_exptl_crystal_colour            Farblos
_exptl_crystal_density_diffrn    1.376
_exptl_crystal_description       Prismenf\"ormig
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.25
_refine_diff_density_max         1.1
_refine_diff_density_min         -1.2
_refine_ls_extinction_coef       1.27(7)
_refine_ls_extinction_method     isotrop
_refine_ls_goodness_of_fit_obs   1.22
_refine_ls_hydrogen_treatment    'siehe Text'
_refine_ls_number_parameters     373
_refine_ls_number_reflns         '1618 mit F~c~> F~o~'
_refine_ls_R_factor_obs          0.053
_refine_ls_shift/esd_max         '0.30 [U~22~ C(22)]'
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/\s^2^(F~o~)
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.031
_reflns_number_observed          1162
_reflns_number_total             1888
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            sh1063.cif
_cod_data_source_block           '_structure_1_of_1'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w=1/\s^2^(F~o~)' 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^(F~o~)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2900(2)
_cod_database_code               2009734