Methyl (3a<i>RS</i>,3c<i>RS</i>,6c<i>SR</i>,7<i>RS</i>,8<i>RS</i>,8a<i>SR</i>)-2,5-bis(4-chlorophenyl)-7,9-bis(1,3-diphenyl-1<i>H</i>-pyrazol-4-yl)-1,3,4,6-tetraoxododecahydro-1<i>H</i>-dipyrrolo[3,4-<i>a</i>:3',4'-<i>f</i>]pyrrolizine-3b-carboxylate dimethylformamide disolvate: a three-dimensional hydrogen-bonded framework
Quiroga, Jairo; Gálvez, Jaime; Cobo, Justo; Glidewell, Christopher; Acta Crystallographica Section C 68 (2012) o439–o442; doi:10.1107/S0108270112039856

data_2018670
_publ_section_title
;
 Methyl
 (3a<i>RS</i>,3c<i>RS</i>,6c<i>SR</i>,7<i>RS</i>,8<i>RS</i>,8a<i>SR</i>)-2,5-bis(4-chlorophenyl)-7,9-bis(1,3-diphenyl-1<i>H</i>-pyrazol-4-yl)-1,3,4,6-tetraoxododecahydro-1<i>H</i>-dipyrrolo[3,4-<i>a</i>:3',4'-<i>f</i>]pyrrolizine-3b-carboxylate
 dimethylformamide disolvate: a three-dimensional hydrogen-bonded
 framework
;
_journal_coeditor_code           SK3451
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o439
_journal_page_last               o442
_journal_paper_doi               10.1107/S0108270112039856
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C55 H39 Cl2 N7 O6 , 2C3 H7 N O'
_chemical_formula_moiety         'C55 H39 Cl2 N7 O6, 2(C3 H7 N O)'
_chemical_formula_sum            'C61 H53 Cl2 N9 O8'
_chemical_formula_weight         1111.02
_chemical_name_systematic
;
Methyl (3a<i>RS</i>,3c<i>RS</i>,6c<i>SR</i>,7<i>RS</i>,8<i>RS</i>,8a<i>SR</i>)-
2,5-bis(4-chlorophenyl)-7,9-bis(1,3-diphenyl-1<i>H</i>-pyrazol-4-yl)-1,3,4,6-
tetraoxododecahydro-1<i>H</i>-dipyrrolo[3,4-<i>a</i>:3',4'-
<i>f</i>]pyrrolizine-3b-carboxylate dimethylformamide disolvate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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
_cell_angle_alpha                70.147(12)
_cell_angle_beta                 86.297(13)
_cell_angle_gamma                62.265(16)
_cell_formula_units_Z            2
_cell_length_a                   13.948(3)
_cell_length_b                   14.279(3)
_cell_length_c                   16.3474(16)
_cell_measurement_reflns_used    12351
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      2.52
_cell_volume                     2693.3(10)
_computing_cell_refinement       'DIRAX/LSQ (Duisenberg <i>et al.</i>, 2000)'
_computing_data_collection       'COLLECT (Nonius, 1999)'
_computing_data_reduction        'EVALCCD (Duisenberg <i>et al.</i>, 2003)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material
;
SHELXL97 (Sheldrick, 2008) and PLATON (Spek, 2009)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla <i>et al.</i>, 2005)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Nonius KappaCCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Bruker Nonius FR591 rotating anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0514
_diffrn_reflns_av_sigmaI/netI    0.0438
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            67989
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.52
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.188
_exptl_absorpt_correction_T_max  0.967
_exptl_absorpt_correction_T_min  0.920
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.370
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1160
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.260
_refine_diff_density_min         -0.322
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     726
_refine_ls_number_reflns         12351
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0808
_refine_ls_R_factor_gt           0.0446
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0581P)^2^+1.1250P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1044
_refine_ls_wR_factor_ref         0.1247
_reflns_number_gt                8531
_reflns_number_total             12351
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sk3451.cif
_cod_data_source_block           I
_cod_original_cell_volume        2693.4(9)
_cod_database_code               2018670
_cod_database_fobs_code          2018670