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_4340440
_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         'C22 H17 Cu N3 O2, 1.8(H2O)'
_chemical_formula_sum            'C22 H20.6 Cu N3 O3.8'
_chemical_formula_weight         451.37
_chemical_name_common            'PD1 Copper(II) Complex'
_chemical_name_systematic
;
 (Z)-Ethyl-5-[5-(2,2'-bipyrrol)-5'-ylidene(phenyl)methyl]-pyrrole-2-
 carboxylate Copper(II) Hydrate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2014-02-19
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 100.475(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.847(4)
_cell_length_b                   16.690(4)
_cell_length_c                   7.3211(18)
_cell_measurement_reflns_used    1267
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      19.78
_cell_measurement_theta_min      1.73
_cell_volume                     2024.2(8)
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.1239
_diffrn_reflns_av_unetI/netI     0.0823
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_number            13467
_diffrn_reflns_theta_full        19.78
_diffrn_reflns_theta_max         19.78
_diffrn_reflns_theta_min         1.73
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.112
_exptl_absorpt_correction_T_max  0.9890
_exptl_absorpt_correction_T_min  0.9740
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2008/1 (Bruker, 2008)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.481
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             932
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.863
_refine_diff_density_min         -0.529
_refine_diff_density_rms         0.122
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     266
_refine_ls_number_reflns         1822
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0917
_refine_ls_R_factor_gt           0.0569
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1423P)^2^+1.1157P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1936
_refine_ls_wR_factor_ref         0.2186
_reflns_number_gt                1267
_reflns_number_total             1822
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5008439_si_003.cif
_cod_data_source_block           Cu(PD1)
_cod_depositor_comments
'Adding full bibliography for 4340440--4340441.cif.'
_cod_original_formula_sum        'C22 H20.60 Cu N3 O3.8'
_cod_database_code               4340440