Prodigiosin analogue designed for metal coordination: stable zinc and copper pyrrolyldipyrrins.
Chang, Tsuhen M.; Sinharay, Sanhita; Astashkin, Andrei V.; Tomat, Elisa; Inorganic chemistry 53 (2014) 7518–7526; doi:10.1021/ic5008439

data_4340441
_publ_section_title
;
 Prodigiosin analogue designed for metal coordination: stable zinc and
 copper pyrrolyldipyrrins.
;
_journal_issue                   14
_journal_name_full               'Inorganic chemistry'
_journal_page_first              7518
_journal_page_last               7526
_journal_paper_doi               10.1021/ic5008439
_journal_volume                  53
_journal_year                    2014
_chemical_formula_moiety         'C44 H36 N6 O4 Zn'
_chemical_formula_sum            'C44 H36 N6 O4 Zn'
_chemical_formula_weight         778.18
_chemical_name_common            'Bis-PD1 Zinc(II) Complex'
_chemical_name_systematic
;
 Bis-(Z)-Ethyl-5-[5-(2,2'-bipyrrol)-5'-ylidene(phenyl)methyl]-pyrrole-2-
 carboxylate Zinc(II) Complex
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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_date             2014-02-08
_audit_creation_method           SHELXL-97
_cell_angle_alpha                84.270(2)
_cell_angle_beta                 76.557(2)
_cell_angle_gamma                81.568(2)
_cell_formula_units_Z            2
_cell_length_a                   9.7497(6)
_cell_length_b                   13.8451(9)
_cell_length_c                   13.8646(9)
_cell_measurement_reflns_used    3866
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      25.03
_cell_measurement_theta_min      1.49
_cell_volume                     1796.4(2)
_computing_cell_refinement       'APEX 2 Software (Bruker)'
_computing_data_collection       'APEX 2 Software (Bruker)'
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_computing_molecular_graphics    'XSEED (Barbour, 2001)'
_computing_publication_material  'Local program'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1018
_diffrn_reflns_av_unetI/netI     0.1248
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            23528
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.49
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.739
_exptl_absorpt_correction_T_max  0.9926
_exptl_absorpt_correction_T_min  0.9640
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2008/1 (Bruker, 2008)'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.439
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             808
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.676
_refine_diff_density_min         -0.454
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     498
_refine_ls_number_reflns         6371
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.1220
_refine_ls_R_factor_gt           0.0592
_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^)+(0.0419P)^2^+0.8661P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1051
_refine_ls_wR_factor_ref         0.1249
_reflns_number_gt                3866
_reflns_number_total             6371
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5008439_si_002.cif
_cod_data_source_block           Zn(PD1)
_cod_depositor_comments
'Adding full bibliography for 4340440--4340441.cif.'
_cod_database_code               4340441