Synthesis, characterization, and electrochemical properties of a first-row metal phthalocyanine series.
Peterson, Madeline; Hunt, Camden; Wang, Zongheng; Heinrich, Shannon E.; Wu, Guang; Ménard, Gabriel; Dalton transactions (Cambridge, England : 2003) 49 (2020) 16268–16277; doi:10.1039/d0dt01372b

data_7704408
_publ_section_title
;
 Synthesis, characterization, and electrochemical properties of a
 first-row metal phthalocyanine series.
;
_journal_issue                   45
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              16268
_journal_page_last               16277
_journal_paper_doi               10.1039/d0dt01372b
_journal_volume                  49
_journal_year                    2020
_chemical_formula_sum            'C50 H52 Cl4 N8 Ni O8'
_chemical_formula_weight         1093.50
_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'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2020-04-10 deposited with the CCDC.	2020-05-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.573(3)
_cell_angle_gamma                90
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_cell_length_b                   19.2617(11)
_cell_length_c                   16.4895(9)
_cell_measurement_reflns_used    9785
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.21
_cell_measurement_theta_min      2.51
_cell_volume                     4750.2(5)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker Kappa Apex II'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0387
_diffrn_reflns_av_unetI/netI     0.0533
_diffrn_reflns_Laue_measured_fraction_full 0.999
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_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
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_diffrn_reflns_number            29373
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.411
_diffrn_reflns_theta_min         1.362
_exptl_absorpt_coefficient_mu    0.699
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.529
_exptl_crystal_description       block
_exptl_crystal_F_000             2272
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.577
_refine_diff_density_min         -0.508
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
_refine_ls_number_parameters     644
_refine_ls_number_reflns         10758
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_refine_ls_restrained_S_all      0.900
_refine_ls_R_factor_all          0.0673
_refine_ls_R_factor_gt           0.0414
_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^)+(0.0422P)^2^+8.8679P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0919
_refine_ls_wR_factor_ref         0.1053
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7974
_reflns_number_total             10758
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt01372b2.cif
_cod_data_source_block           cch_a_0m_a
_cod_depositor_comments
'Adding full bibliography for 7704403--7704411.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7704408
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.845
_shelx_estimated_absorpt_t_max   0.966
_shelx_res_checksum              71808