Intermolecular hydrogen bonds directed tetramer and intramolecular electronic communication: paramagnetic di([5]trovacenyl)arsinous acid
Elschenbroich, Christoph; Lu, Feng; Harms, Klaus; Pietzonka, Clemens; CrystEngComm 15 (2013) 3525–; doi:10.1039/c3ce40246k

data_7209801
_publ_section_title
;
 Intermolecular hydrogen bonds directed tetramer and intramolecular
 electronic communication: paramagnetic di([5]trovacenyl)arsinous acid
;
_journal_issue                   18
_journal_name_full               CrystEngComm
_journal_page_first              3525
_journal_paper_doi               10.1039/c3ce40246k
_journal_volume                  15
_journal_year                    2013
_chemical_formula_sum            'C127.5 H128 As4 O4 V8'
_chemical_formula_weight         2431.50
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_space_group_name_H-M   'I 1 2/a 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 108.802(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   34.1862(7)
_cell_length_b                   20.4477(3)
_cell_length_c                   34.3172(10)
_cell_measurement_reflns_used    47151
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.23
_cell_measurement_theta_min      1.46
_cell_volume                     22708.6(9)
_computing_cell_refinement       'STOE X-AREA'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_molecular_graphics    DIAMOND
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR 2004'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'STOE IPDS 2'
_diffrn_measurement_method       'rotation method'
_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  0.0531
_diffrn_reflns_av_sigmaI/netI    0.0687
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            55487
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.46
_exptl_absorpt_coefficient_mu    1.837
_exptl_absorpt_correction_T_max  0.9270
_exptl_absorpt_correction_T_min  0.7402
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'STOE X-RED'
_exptl_crystal_density_diffrn    1.422
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             9928
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.574
_refine_diff_density_min         -0.437
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.901
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1478
_refine_ls_number_reflns         19830
_refine_ls_number_restraints     1176
_refine_ls_restrained_S_all      0.886
_refine_ls_R_factor_all          0.0850
_refine_ls_R_factor_gt           0.0442
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0570P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0962
_refine_ls_wR_factor_ref         0.1076
_reflns_number_gt                12297
_reflns_number_total             19830
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce40246k.txt
_cod_data_source_block           tvc3as
_cod_original_sg_symbol_H-M      'I 2/a'
_cod_original_formula_sum        'C127.50 H128 As4 O4 V8'
_cod_database_code               7209801