Reducing zirconium(iv) phthalocyanines and the structure of a Pc(4-)Zr complex.
Zhou, Wen; Platel, Rachel H.; Teixeira Tasso, Thiago; Furuyama, Taniyuki; Kobayashi, Nagao; Leznoff, Daniel B.; Dalton transactions (Cambridge, England : 2003) 44 (2015) 13955–13961; doi:10.1039/c5dt01778e

data_7035726
_publ_section_title
;
 Reducing zirconium(iv) phthalocyanines and the structure of a Pc(4-)Zr
 complex.
;
_journal_issue                   31
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13955
_journal_page_last               13961
_journal_paper_doi               10.1039/c5dt01778e
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'C88 H77 Cl3 Li3 N16 O12 Zr2'
_chemical_formula_sum            'C88 H77 Cl3 Li3 N16 O12 Zr2'
_chemical_formula_weight         1860.26
_chemical_name_systematic        PcZr(LiCl)1.5(DME)3
_chemical_properties_physical    Air-sensitive
_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
_audit_update_record
;
2015-04-20 deposited with the CCDC.
2015-06-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.1560(18)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.5859(4)
_cell_length_b                   24.4074(7)
_cell_length_c                   32.2986(9)
_cell_measurement_reflns_used    9634
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      72.50
_cell_measurement_theta_min      3.253
_cell_volume                     10710.1(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0621
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            207765
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         66.595
_diffrn_reflns_theta_min         2.269
_exptl_absorpt_coefficient_mu    2.753
_exptl_absorpt_correction_T_max  0.7070
_exptl_absorpt_correction_T_min  0.4084
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Sheldrich , 1996)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.154
_exptl_crystal_description       plate
_exptl_crystal_F_000             3812
_exptl_crystal_size_max          0.339
_exptl_crystal_size_mid          0.241
_exptl_crystal_size_min          0.084
_refine_diff_density_max         1.227
_refine_diff_density_min         -1.141
_refine_diff_density_rms         0.156
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1389
_refine_ls_number_reflns         18907
_refine_ls_number_restraints     1578
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0844
_refine_ls_R_factor_gt           0.0757
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0923P)^2^]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2312
_refine_ls_wR_factor_ref         0.2417
_reflns_Friedel_coverage         0.000
_reflns_number_gt                16484
_reflns_number_total             18907
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5dt01778e2.cif
_cod_data_source_block           PcZr(LiCl)1.5(DME)3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 7035725--7035726.cif.
;
_cod_database_code               7035726
_shelxl_version_number           2014-3
_shelx_res_checksum              7366