Facile access to a series of large polycondensed pyridazines and their utility for the supramolecular synthesis of coordination polymers
Domasevitch, Konstantin V.; Solntsev, Pavlo V.; Krautscheid, Harald; Zhylenko, Iryna S.; Rusanov, Eduard B.; Chernega, Alexander N.; Chem.Commun. 48 (2012) 5847–; doi:10.1039/c2cc31770b

data_7107800
_publ_section_title
;
 Facile access to a series of large polycondensed pyridazines and their
 utility for the supramolecular synthesis of coordination polymers
;
_journal_name_full               Chem.Commun.
_journal_page_first              5847
_journal_paper_doi               10.1039/c2cc31770b
_journal_volume                  48
_journal_year                    2012
_chemical_formula_moiety         '2(C20 H24 N6), C2 H6 O, H2 O'
_chemical_formula_sum            'C42 H56 N12 O2'
_chemical_formula_weight         760.99
_chemical_name_systematic
;
1,2,6,6a,7,8,14,14a-octahydrobenzo[f]naphtho[2,1-c]cinnoline-
9,12(5H,13H)-dihydrazone, Solvate with Ethanol and Water
;
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                76.538(6)
_cell_angle_beta                 90.023(6)
_cell_angle_gamma                62.401(7)
_cell_formula_units_Z            2
_cell_length_a                   10.7110(10)
_cell_length_b                   11.5603(11)
_cell_length_c                   18.6159(16)
_cell_measurement_reflns_used    8000
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      25.93
_cell_measurement_theta_min      5.11
_cell_volume                     1970.9(3)
_computing_cell_refinement       'IPDS Software (Stoe & Cie, 2000)'
_computing_data_collection       'IPDS Software (Stoe & Cie, 2000)'
_computing_data_reduction        'IPDS Software (Stoe & Cie, 2000)'
_computing_molecular_graphics    'Diamond 2.1e (Brandenburg, 1999)'
_computing_publication_material  'WinGX 1.70.01 (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      213(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Stoe Imaging plate diffraction system'
_diffrn_measurement_method       '\f oscillation scans'
_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  0.0603
_diffrn_reflns_av_sigmaI/netI    0.0807
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            15474
_diffrn_reflns_theta_full        25.93
_diffrn_reflns_theta_max         25.93
_diffrn_reflns_theta_min         5.11
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.083
_exptl_absorpt_correction_T_max  0.9812
_exptl_absorpt_correction_T_min  0.9763
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
'X-RED (Stoe & Cie, 2001) and X-SHAPE (Stoe & Cie, 1999)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.282
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             816
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.569
_refine_diff_density_min         -0.337
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.880
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     553
_refine_ls_number_reflns         7548
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.880
_refine_ls_R_factor_all          0.0817
_refine_ls_R_factor_gt           0.0562
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0827P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1328
_refine_ls_wR_factor_ref         0.1402
_reflns_number_gt                4553
_reflns_number_total             7548
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2cc31770b.txt
_cod_data_source_block           (1)
_cod_depositor_comments
;
The following automatic conversions were performed:

data name '_iucr_refine_instruction_details' was replaced with
'_iucr_refine_instructions_details' as specified in the replacement
file 'data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 9268 2022-04-12 08:56:07Z antanas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7107800