Crystal structure of bis[4-(1<i>H</i>-pyrrol-1-yl)phenyl] ferrocene-1,1'-dicarboxylate: a potential chemotherapeutic drug
Pérez, Wanda I.; Rheingold, Arnold L.; Meléndez, Enrique; Acta Crystallographica Section E 71 (2015) 536–539; doi:10.1107/S2056989015007446

data_2240651
_publ_section_title
;
 Crystal structure of bis[4-(1<i>H</i>-pyrrol-1-yl)phenyl]
 ferrocene-1,1'-dicarboxylate: a potential chemotherapeutic drug
;
_journal_coeditor_code           BG2552
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              536
_journal_page_last               539
_journal_paper_doi               10.1107/S2056989015007446
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          '[Fe (C16 H12 N1 O2)2]'
_chemical_formula_moiety         'C32 H24 Fe N2 O4'
_chemical_formula_sum            'C32 H24 Fe N2 O4'
_chemical_formula_weight         556.38
_chemical_name_systematic
;
Bis[4-(1<i>H</i>-pyrrol-1-yl)phenyl]
ferrocene-1,1'-dicarboxylate
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.6386(15)
_cell_length_b                   7.3948(10)
_cell_length_c                   30.554(4)
_cell_measurement_reflns_used    2807
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.07
_cell_measurement_theta_min      2.67
_cell_volume                     2403.7(6)
_computing_cell_refinement
;
SAINT (Bruker, 2010)
;
_computing_data_collection
;
APEX2 (Bruker, 2010)
;
_computing_data_reduction
;
SAINT (Bruker, 2010)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL2013 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0769
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            12444
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         28.395
_diffrn_reflns_theta_min         2.666
_exptl_absorpt_coefficient_mu    0.673
_exptl_absorpt_correction_T_max  0.877
_exptl_absorpt_correction_T_min  0.833
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2010)
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.537
_exptl_crystal_description       block
_exptl_crystal_F_000             1152
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.260
_exptl_crystal_size_min          0.230
_refine_diff_density_max         0.339
_refine_diff_density_min         -0.622
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     178
_refine_ls_number_reflns         2999
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0651
_refine_ls_R_factor_gt           0.0441
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0470P)^2^+0.9280P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1049
_refine_ls_wR_factor_ref         0.1166
_reflns_number_gt                2247
_reflns_number_total             2999
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bg2552sup1.cf
_cod_data_source_block           I
_cod_database_code               2240651
_shelx_estimated_absorpt_t_min   0.834
_shelx_estimated_absorpt_t_max   0.861
_shelx_hkl_checksum              33823
_shelx_res_checksum              7576
_shelxl_version_number           2.013
_cod_database_fobs_code 2240651