1:2 complexes of (thio)morpholinium derivatives and the electron acceptor 7,7,8,8-tetracyano-<i>p</i>-quinodimethane. VII. Triclinic form of <i>N</i>,<i>N</i>-dimethylmorpholinium di-7,7,8,8-tetracyano-<i>p</i>-quinodimethanide, DMM(TCNQ)~2~ (II), at 294 K
Visser, R.J.J.; Boer, J.L. de; Vos, A.; Acta Crystallographica Section C 50 (1994) 1139–1141; doi:10.1107/S0108270193011199

data_2009906
_publ_section_title
;
 1:2 complexes of (thio)morpholinium derivatives and the electron
 acceptor 7,7,8,8-tetracyano-<i>p</i>-quinodimethane. VII. Triclinic
 form of <i>N</i>,<i>N</i>-dimethylmorpholinium
 di-7,7,8,8-tetracyano-<i>p</i>-quinodimethanide, DMM(TCNQ)~2~ (II), at
 294 K
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1139
_journal_page_last               1141
_journal_paper_doi               10.1107/S0108270193011199
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'C6 H14 N1 O1,2(C12 H4 N4)'
_chemical_formula_sum            'C30 H22 N9 O'
_chemical_formula_weight         524.6
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_type_scat_source
; Cromer & Mann (1968) for non-H, and Stewart, Davidson & Simpson
(1965) for H atoms
;
_cell_angle_alpha                103.24(2)
_cell_angle_beta                 99.60(2)
_cell_angle_gamma                102.95(2)
_cell_formula_units_Z            2
_cell_length_a                   16.487(3)
_cell_length_b                   12.909(3)
_cell_length_c                   6.7830(10)
_cell_measurement_reflns_used    22
_cell_measurement_temperature    294
_cell_measurement_theta_max      19.9
_cell_measurement_theta_min      16.9
_cell_volume                     1332.8(5)
_diffrn_measurement_device       'Enraf-Nonius CAD-4F'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            7773
_diffrn_reflns_theta_max         30
_diffrn_standards_decay_%        +-2.4
_diffrn_standards_interval_time  150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.079
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'dark violet'
_exptl_crystal_density_diffrn    1.307
_exptl_crystal_description       'twinned needles'
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.30
_refine_diff_density_min         -0.29
_refine_ls_extinction_coef       'up to 15% in |F|'
_refine_ls_extinction_method     'Type I (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_obs   1.62
_refine_ls_hydrogen_treatment    refU
_refine_ls_number_parameters     424
_refine_ls_number_reflns         '4485 [F>2\s(F)]'
_refine_ls_R_factor_obs          0.099
_refine_ls_shift/esd_max         0.024
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F) + 0.0004F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.075
_reflns_number_observed          6124
_reflns_number_total             7773
_reflns_observed_criterion       I>=0
_cod_data_source_file            sh1060.cif
_cod_data_source_block           sh1060_structure_1_of_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[\s^2^(F) + 0.0004F^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^2^(F) +
0.0004F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1333.0(10)
_cod_original_formula_sum        'C30 H22 N9 O1'
_cod_database_code               2009906