New manganese-scaffolded organic triple-deckers based on quinoxaline, pyrazine and pyrimidine cores.
Djukic, Jean-Pierre; Michon, Christophe; Ratkovic, Zoran; Kyritsakas-Gruber, Nathalie; de Cian, André; Pfeffer, Michel; Dalton transactions (Cambridge, England : 2003)  (2006) 1564–1573; doi:10.1039/b513322j

data_7006722
_publ_section_title
;
 New manganese-scaffolded organic triple-deckers based on quinoxaline,
 pyrazine and pyrimidine cores.
;
_journal_issue                   12
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1564
_journal_page_last               1573
_journal_paper_doi               10.1039/b513322j
_journal_year                    2006
_chemical_formula_moiety         'C41 H39 Mn N2 O3'
_chemical_formula_sum            'C41 H39 Mn N2 O3'
_chemical_formula_weight         662.72
_chemical_name_systematic        ' ?'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 95.923(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.5455(3)
_cell_length_b                   16.0358(4)
_cell_length_c                   17.4291(5)
_cell_measurement_reflns_used    9646
_cell_measurement_temperature    173
_cell_measurement_theta_max      29.1
_cell_measurement_theta_min      1.4
_cell_volume                     3487.62(16)
_computing_publication_material  CIFGEN_IN_OpenMoleN_(_1997)
_computing_structure_refinement  LSFM_OpenMoleN_(_1997)
_computing_structure_solution    Direct_methods_(SIR,_Burla_et_al.,_1989)
_diffrn_ambient_temperature      173
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details
;
9646 reflections were collected using program Collect
("Collect" Data collection software, Nonius B.V., 1998)
The conditions were as follow : crystal to detector distance = 36. mm.
Scan angle = 1.8 deg 1 scans of 70 sec per frame.
Data collection was divided into 2 set(s)
with the following starting angles and number of frames :

Set 1 Theta = 7.80 Omega = 0.00 Kappa = 0.00 101 frames
Set 2 Theta = -7.50 Kappa = 127.00 Phi = 0.00 12 frames
Friedel pairs were averaged. Internal R = 0.05
;
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       '\p scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           Mo-K\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.050
_diffrn_reflns_av_sigmaI/netI    0.333
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            9646
_diffrn_reflns_theta_full        29.09
_diffrn_reflns_theta_max         29.09
_diffrn_reflns_theta_min         2.5
_diffrn_source                   xray_tube
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.419
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9317
_exptl_absorpt_correction_type   refdelf_(Walker_&_Stuart,_1983)
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.26
_exptl_crystal_density_method    none
_exptl_crystal_description       prism
_exptl_crystal_F_000             1392
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.304
_refine_diff_density_min         -0.235
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.355
_refine_ls_goodness_of_fit_ref   1.149
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     424
_refine_ls_number_reflns         5225
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.083
_refine_ls_R_factor_gt           0.043
_refine_ls_shift/esd_mean        0.000
_refine_ls_shift/su_max          0.002
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.170
_refine_ls_wR_factor_ref         0.064
_reflns_number_gt                5225
_reflns_number_total             9646
_reflns_threshold_expression     >3.0\s(I)
_cod_data_source_file            b513322j.txt
_cod_data_source_block           3e
_cod_original_cell_volume        3487.6(2)
_cod_database_code               7006722