Peculiar properties of homoleptic Cu complexes with dipyrromethene derivatives.
Servaty, Kathleen; Cauët, Emilie; Thomas, Fabrice; Lambermont, Javiera; Gerbaux, Pascal; De Winter, Julien; Ovaere, Margriet; Volker, Leen; Vaeck, Nathalie; Van Meervelt, Luc; Dehaen, Wim; Moucheron, Cécile; Kirsch-De Mesmaeker, Andrée; Dalton transactions (Cambridge, England : 2003) 42 (2013) 14188–14199; doi:10.1039/c3dt51541a

data_7021917
_publ_section_title
;
 Peculiar properties of homoleptic Cu complexes with dipyrromethene
 derivatives.
;
_journal_issue                   39
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              14188
_journal_page_last               14199
_journal_paper_doi               10.1039/c3dt51541a
_journal_volume                  42
_journal_year                    2013
_chemical_formula_moiety         'C54 H38 Cu N4'
_chemical_formula_sum            'C54 H38 Cu N4'
_chemical_formula_weight         806.42
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 113.925(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.9299(5)
_cell_length_b                   10.5052(3)
_cell_length_c                   21.7918(6)
_cell_measurement_reflns_used    17448
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      70.93
_cell_measurement_theta_min      2.55
_cell_volume                     3961.2(2)
_computing_cell_refinement       'Bruker SAINT (SAINT, 1997)'
_computing_data_collection       'Bruker SMART (SMART, 1997)'
_computing_data_reduction        'Bruker SAINT (SAINT, 1997)'
_computing_molecular_graphics    'PLUTON (Spek, 1998)'
_computing_publication_material  'PLATON (Spek, 1998)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'SMART 6000'
_diffrn_measurement_method       'omega and phi scan'
_diffrn_radiation_monochromator  'crossed Goebel mirrors'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0424
_diffrn_reflns_av_sigmaI/netI    0.0292
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            39036
_diffrn_reflns_theta_full        70.93
_diffrn_reflns_theta_max         70.93
_diffrn_reflns_theta_min         2.55
_exptl_absorpt_coefficient_mu    1.115
_exptl_absorpt_correction_T_max  0.716
_exptl_absorpt_correction_T_min  0.651
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS (SADABS, 1997)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.352
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1676
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.302
_refine_diff_density_min         -0.382
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     532
_refine_ls_number_reflns         7546
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0361
_refine_ls_R_factor_gt           0.0335
_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^)+(0.0460P)^2^+2.1928P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0878
_refine_ls_wR_factor_ref         0.0901
_reflns_number_gt                6992
_reflns_number_total             7546
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt51541a.txt
_cod_data_source_block           wim103
_cod_original_cell_volume        3961.22(19)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7021917