MEM(TCNQ)~2~ at room temperature and 10K, and the absence of a spin-Peierls transition
Figgis, Brian N.; Sobolev, Alexandre N.; Kepert, Cameron J.; Kurmoo, Mohamedally; Acta Crystallographica Section C 57 (2001) 991–993; doi:10.1107/S0108270101008794

data_2012168
_publ_section_title
;
 MEM(TCNQ)~2~ at room temperature and 10K, and the absence of a
 spin-Peierls transition
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              991
_journal_page_last               993
_journal_paper_doi               10.1107/S0108270101008794
_journal_volume                  57
_journal_year                    2001
_chemical_formula_moiety         '2C12 H4 N4, C7 H16 N O'
_chemical_formula_sum            'C31 H24 N9 O'
_chemical_formula_weight         538.59
_chemical_name_common            MEM(TCNQ)2
_chemical_name_systematic
;
  1:2 Complex of N-Ethyl-N-methylmorpholine
  and 7,7,8,8-Tetracyano-p-quinodimethane
;
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                113.249(8)
_cell_angle_beta                 73.569(9)
_cell_angle_gamma                111.796(9)
_cell_formula_units_Z            1
_cell_length_a                   7.7730(10)
_cell_length_b                   15.315(2)
_cell_length_c                   6.8347(9)
_cell_measurement_reflns_used    12
_cell_measurement_temperature    10.0(5)
_cell_measurement_theta_max      16.3
_cell_measurement_theta_min      12.7
_cell_volume                     685.20(16)
_computing_cell_refinement       'Local diffractometer control software'
_computing_data_collection       'Local diffractometer control software'
_computing_data_reduction        'PROFIT (Streltsov & Zavodnik, 1989)'
_computing_molecular_graphics    'SHELXTL (Bruker,1997)'
_computing_publication_material  'SHELXTL '
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      10.0(5)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Huber 512 goniometer'
_diffrn_measurement_method       '\w-2\q scan'
_diffrn_radiation_monochromator  none
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0105
_diffrn_reflns_av_sigmaI/netI    .0129
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            8048
_diffrn_reflns_theta_full        30.06
_diffrn_reflns_theta_max         30.06
_diffrn_reflns_theta_min         1.51
_diffrn_standards_decay_%        1
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .085
_exptl_absorpt_correction_T_max  .9791
_exptl_absorpt_correction_T_min  .9549
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Black
_exptl_crystal_density_diffrn    1.305
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             281
_exptl_crystal_size_max          .55
_exptl_crystal_size_mid          .45
_exptl_crystal_size_min          .25
_refine_diff_density_max         .442
_refine_diff_density_min         -.248
_refine_ls_extinction_coef       .046(4)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     467
_refine_ls_number_reflns         4024
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          .0309
_refine_ls_R_factor_gt           .0304
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0698P)^2^+0.0427P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .0853
_reflns_number_gt                3966
_reflns_number_total             4024
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ta1335.cif
_cod_data_source_block           MEMTCNQ-LT
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

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

The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

'_symmetry_cell_setting' value
'Triclinic' changed to 'triclinic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

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

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        685.2(2)
_cod_database_code               2012168
_cod_database_fobs_code          2012168