Two substituted pyrazolo[1',2':1,2]pyrazolo[4,3-<i>d</i>]tetrazolo[1,5-<i>b</i>]pyridazines
Golič, L.; Sinur, A.; Stanovnik, B.; Žličar, M.; Acta Crystallographica Section C 50 (1994) 466–469; doi:10.1107/S0108270193007838

data_2009551
_publ_section_title
;
 Two substituted
 pyrazolo[1',2':1,2]pyrazolo[4,3-<i>d</i>]tetrazolo[1,5-<i>b</i>]pyridazines
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              466
_journal_page_last               469
_journal_paper_doi               10.1107/S0108270193007838
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C23 H21 Cl N8 O6'
_chemical_formula_weight         540.5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_type_scat_source
'Cromer & Mann (1968) and Cromer & Liberman (1970)'
_cell_angle_alpha                90
_cell_angle_beta                 109.406(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.4371(8)
_cell_length_b                   17.8790(10)
_cell_length_c                   12.7762(9)
_cell_measurement_reflns_used    100
_cell_measurement_temperature    293.0(10)
_cell_measurement_theta_max      16
_cell_measurement_theta_min      9
_cell_volume                     2464.1(3)
_computing_cell_refinement       'XRAY76 (Stewart et al., 1976)'
_computing_data_collection       'XRAY76 (Stewart et al., 1976)'
_computing_molecular_graphics    'ORTEP (Johnson, 1965)'
_computing_structure_solution    'XRAY76 (Stewart et al., 1976)'
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.02
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            12330
_diffrn_reflns_theta_max         27.9
_diffrn_standards_decay_%        -5.04
_diffrn_standards_interval_time  333
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.2067
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.458
_exptl_crystal_density_meas      1.44(2)
_exptl_crystal_density_method    'flotation in chlorobenzene/CCl~4~'
_exptl_crystal_description       Irregular
_exptl_crystal_size_max          0.72
_exptl_crystal_size_mid          0.72
_exptl_crystal_size_min          0.56
_refine_diff_density_max         0.31
_refine_diff_density_min         -0.20
_refine_ls_extinction_coef       'g = 1.508E-3'
_refine_ls_extinction_method     'Larson (1967)'
_refine_ls_goodness_of_fit_obs   0.998
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     426
_refine_ls_number_reflns         4492
_refine_ls_R_factor_obs          0.038
_refine_ls_shift/esd_max         0.088
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=empirical
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.050
_reflns_number_observed          3723
_reflns_number_total             5908
_reflns_observed_criterion       I>2.5\s
_cod_data_source_file            mu1060.cif
_cod_data_source_block           mu1060_structure_2_of_2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w=empirical' was changed to
'calc'. New tag '_refine_ls_weighting_details' was created. The value
of the new tag was set to 'w=empirical'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2464.1(6)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C23 H21 Cl1 N8 O6'
_cod_database_code               2009551