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_7035725
_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         'C64 H32 Cl4 N16 Zr2'
_chemical_formula_sum            'C64 H32 Cl4 N16 Zr2'
_chemical_formula_weight         1349.29
_chemical_name_systematic        PcZrCl2
_chemical_properties_physical    Air-sensitive
_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
_audit_update_record
;
2015-04-20 deposited with the CCDC.
2015-06-26 downloaded from the CCDC.
;
_cell_angle_alpha                80.502(2)
_cell_angle_beta                 76.732(2)
_cell_angle_gamma                81.249(2)
_cell_formula_units_Z            1
_cell_length_a                   9.7144(3)
_cell_length_b                   11.9970(3)
_cell_length_c                   12.1652(3)
_cell_measurement_reflns_used    5079
_cell_measurement_temperature    299(2)
_cell_measurement_theta_max      25.22
_cell_measurement_theta_min      2.28
_cell_volume                     1351.34(6)
_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      299(2)
_diffrn_measured_fraction_theta_full 0.958
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0555
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            14246
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.026
_diffrn_reflns_theta_min         1.733
_exptl_absorpt_coefficient_mu    0.645
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6272
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Sheldrich , 1996)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.658
_exptl_crystal_description       plate
_exptl_crystal_F_000             676
_refine_diff_density_max         0.930
_refine_diff_density_min         -0.496
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     388
_refine_ls_number_reflns         4697
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0953
_refine_ls_R_factor_gt           0.0528
_refine_ls_shift/su_max          0.000
_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          0.1227
_refine_ls_wR_factor_ref         0.1447
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3129
_reflns_number_total             4697
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5dt01778e2.cif
_cod_data_source_block           PcZrCl2
_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               7035725
_shelxl_version_number           2014-3
_shelx_res_checksum              3639