Phthalocyanine as a redox-active platform for organometallic chemistry.
Zhou, Wen; Leznoff, Daniel B.; Chemical communications (Cambridge, England) 54 (2018) 1829–1832; doi:10.1039/c7cc08781k

data_7120971
_publ_section_title
;
 Phthalocyanine as a redox-active platform for organometallic chemistry.
;
_journal_issue                   15
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              1829
_journal_page_last               1832
_journal_paper_doi               10.1039/c7cc08781k
_journal_volume                  54
_journal_year                    2018
_chemical_formula_moiety         'C76 H65 Cr N8 O3 P2'
_chemical_formula_sum            'C76 H65 Cr N8 O3 P2'
_chemical_formula_weight         1252.35
_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
;
2017-09-09 deposited with the CCDC.
2017-12-11 downloaded from the CCDC.
;
_cell_angle_alpha                78.8950(16)
_cell_angle_beta                 81.5270(16)
_cell_angle_gamma                80.4130(16)
_cell_formula_units_Z            2
_cell_length_a                   12.6533(11)
_cell_length_b                   13.4790(11)
_cell_length_c                   19.7139(17)
_cell_measurement_reflns_used    9588
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.41
_cell_measurement_theta_min      2.40
_cell_volume                     3230.1(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 0.999
_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           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0516
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
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_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            45151
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.350
_diffrn_reflns_theta_min         1.555
_exptl_absorpt_coefficient_mu    0.283
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6271
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Sheldrich , 1996)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.288
_exptl_crystal_description       prism
_exptl_crystal_F_000             1310
_exptl_crystal_size_max          0.354
_exptl_crystal_size_mid          0.264
_exptl_crystal_size_min          0.154
_refine_diff_density_max         1.505
_refine_diff_density_min         -0.768
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_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     843
_refine_ls_number_reflns         11814
_refine_ls_number_restraints     990
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.1294
_refine_ls_R_factor_gt           0.0889
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1394P)^2^+10.2937P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2334
_refine_ls_wR_factor_ref         0.2673
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8004
_reflns_number_total             11814
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7cc08781k2.cif
_cod_data_source_block           PcCr(CPPh3)2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/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 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7120971--7120978.cif.
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_cod_database_code               7120971
_shelx_res_checksum              89787