Bis(dipyrrinato)zinc(II) Complexes: Emission in the Solid State.
Tsuchiya, Mizuho; Sakamoto, Ryota; Shimada, Masaki; Yamanoi, Yoshinori; Hattori, Yohei; Sugimoto, Kunihisa; Nishibori, Eiji; Nishihara, Hiroshi; Inorganic chemistry 55 (2016) 5732–5734; doi:10.1021/acs.inorgchem.6b00431

data_4347654
_publ_section_title
;
 Bis(dipyrrinato)zinc(II) Complexes: Emission in the Solid State.
;
_journal_issue                   12
_journal_name_full               'Inorganic chemistry'
_journal_page_first              5732
_journal_page_last               5734
_journal_paper_doi               10.1021/acs.inorgchem.6b00431
_journal_volume                  55
_journal_year                    2016
_chemical_formula_moiety         'C62 H62 N4 zn- C H2 Cl2'
_chemical_formula_sum            'C63 H64 Cl2 N4 Zn'
_chemical_formula_weight         1013.51
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_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             2015-11-18
_audit_creation_method           'by CrystalStructure 4.0'
_cell_angle_alpha                90.0000
_cell_angle_beta                 103.976(8)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   19.6231(4)
_cell_length_b                   8.60965(16)
_cell_length_c                   30.9024(6)
_cell_measurement_reflns_used    70431
_cell_measurement_temperature    100
_cell_measurement_theta_max      19.16
_cell_measurement_theta_min      1.06
_cell_volume                     5066.3(2)
_computing_cell_refinement       'RAPID AUTO'
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_data_reduction        'RAPID AUTO'
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla, et al., 2005)'
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 14.706
_diffrn_measured_fraction_theta_full 0.963
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_device_type  'Rigaku R-AXIS IV'
_diffrn_measurement_method       \w
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.35400
_diffrn_reflns_av_R_equivalents  0.0617
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_number            68913
_diffrn_reflns_theta_full        16.00
_diffrn_reflns_theta_max         16.00
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.119
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.688
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.329
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2136.00
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.037
_refine_diff_density_max         0.680
_refine_diff_density_min         -0.660
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     638
_refine_ls_number_reflns         19309
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0407
_refine_ls_shift/su_max          0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0474P)^2^+2.8713P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1092
_reflns_number_gt                16385
_reflns_number_total             19310
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ic6b00431_si_002.cif
_cod_data_source_block           2c2Zn-CH2Cl2
_cod_original_cell_volume        5066.3(3)
_cod_database_code               4347654