Multiplying the electron storage capacity of a bis-tetrazine pincer ligand.
Benson, Christopher R.; Hui, Alice K.; Parimal, Kumar; Cook, Brian J.; Chen, Chun-Hsing; Lord, Richard L.; Flood, Amar H.; Caulton, Kenneth G.; Dalton transactions (Cambridge, England : 2003) 43 (2014) 6513–6524; doi:10.1039/c4dt00341a

data_7030021
_publ_section_title
;
 Multiplying the electron storage capacity of a bis-tetrazine pincer
 ligand.
;
_journal_issue                   17
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6513
_journal_page_last               6524
_journal_paper_doi               10.1039/c4dt00341a
_journal_volume                  43
_journal_year                    2014
_chemical_formula_moiety         'C11 H9 N9'
_chemical_formula_sum            'C11 H9 N9'
_chemical_formula_weight         267.25
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             10-09-30
_audit_creation_method           CRYSTALS_ver_14.06
_cell_angle_alpha                90
_cell_angle_beta                 90.622(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   3.9077(4)
_cell_length_b                   26.893(2)
_cell_length_c                   5.4464(5)
_cell_measurement_reflns_used    3751
_cell_measurement_temperature    150
_cell_measurement_theta_max      34
_cell_measurement_theta_min      4
_cell_volume                     572.33(9)
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'Apex2 (Bruker AXS, 2006)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SHELXS 86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.894
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Bruker Kappa Apex2'
_diffrn_measurement_method       '\f & \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.032
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            14413
_diffrn_reflns_theta_full        29.182
_diffrn_reflns_theta_max         36.027
_diffrn_reflns_theta_min         3.741
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.108
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.98
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
; 
 Analytical Absorption (De Meulenaer & Tompa, 1965) 
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.551
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             276
_exptl_crystal_size_max          0.329
_exptl_crystal_size_mid          0.148
_exptl_crystal_size_min          0.070
_refine_diff_density_max         0.53
_refine_diff_density_min         -0.52
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0848
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     94
_refine_ls_number_reflns         2472
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0741
_refine_ls_R_factor_gt           0.0553
_refine_ls_shift/su_max          0.0006562
_refine_ls_shift/su_mean         0.0000640
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[\s^2^(F^2^) + ( 0.09P)^2^ + 0.27P] 
 ,where P=(max(Fo^2^,0) + 2Fc^2^)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1814
_refine_ls_wR_factor_gt          0.1534
_refine_ls_wR_factor_ref         0.1814
_reflns_limit_h_max              6
_reflns_limit_h_min              -6
_reflns_limit_k_max              41
_reflns_limit_k_min              0
_reflns_limit_l_max              8
_reflns_limit_l_min              0
_reflns_number_gt                1851
_reflns_number_total             2472
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00
_oxford_refine_ls_r_factor_ref   0.0741
_oxford_refine_ls_scale          0.2963(7)
_oxford_reflns_number_all        2472
_oxford_reflns_threshold_expression_ref I>-10.0\s(I)
_oxford_structure_analysis_title '10096 in P2(1)/m'
_cod_data_source_file            c4dt00341a2.cif
_cod_data_source_block           10096
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/current/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        572.34(9)
_cod_original_sg_symbol_H-M      'P 1 21/m 1 '
_cod_database_code               7030021