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_7704403
_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_moiety         'C48 H49 Li N8 O8'
_chemical_formula_sum            'C48 H49 Li N8 O8'
_chemical_formula_weight         872.91
_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_Int_Tables_number      14
_audit_creation_date             2016-08-18
_audit_creation_method
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_audit_update_record
;
2020-04-10 deposited with the CCDC.	2020-05-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.720(13)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.182(3)
_cell_length_b                   20.962(4)
_cell_length_c                   13.078(3)
_cell_measurement_reflns_used    631
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      19.92
_cell_measurement_theta_min      2.32
_cell_volume                     4157.3(15)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_diffrn_ambient_temperature      100.0
_diffrn_measured_fraction_theta_full 0.9915
_diffrn_measured_fraction_theta_max 0.9915
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1887
_diffrn_reflns_av_unetI/netI     0.2134
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            23906
_diffrn_reflns_theta_full        26.4463
_diffrn_reflns_theta_max         26.45
_diffrn_reflns_theta_min         1.34
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.096
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6167
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0742 before and 0.0657 after correction.
The Ratio of minimum to maximum transmission is 0.8273.
The \l/2 correction factor is 0.00150.
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.3945
_exptl_crystal_description       block
_exptl_crystal_F_000             1840.8884
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.9806
_refine_diff_density_min         -0.9603
_refine_diff_density_rms         0.2312
_refine_ls_d_res_high            0.7979
_refine_ls_d_res_low             15.1652
_refine_ls_goodness_of_fit_ref   0.9833
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    74
_refine_ls_number_parameters     593
_refine_ls_number_reflns         8500
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.9833
_refine_ls_R_factor_all          0.2038
_refine_ls_R_factor_gt           0.0741
_refine_ls_shift/su_max          0.0003
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0532P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1245
_refine_ls_wR_factor_ref         0.1746
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              18
_reflns_limit_h_min              -18
_reflns_limit_k_max              26
_reflns_limit_k_min              0
_reflns_limit_l_max              16
_reflns_limit_l_min              0
_reflns_number_gt                3734
_reflns_number_total             8500
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d0dt01372b2.cif
_cod_data_source_block           cch22_a
_cod_depositor_comments
'Adding full bibliography for 7704403--7704411.cif.'
_cod_original_cell_volume        4157.4(15)
_cod_database_code               7704403
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C018(H01a,H01b), C01C(H01e,H01f), C01E(H01h,H01i), C01F(H01j,H01k), C01I(H01p,
 H01q), C01J(H01r,H01s), C01M(H01z,H), C01N(H01,Ha)
2.b Aromatic/amide H refined with riding coordinates:
 N00F(H00F), C00T(H00T), C014(H014), C016(H016), C019(H019), C01A(H01c),
 C01B(H01d), C01D(H01g), C01G(H01l)
2.c Idealised Me refined as rotating group:
 C01H(H01m,H01n,H01o), C01K(H01t,H01u,H01v), C01L(H01w,H01x,H01y), C01O(H0aa,
 Hb,Hc), C01P(H1aa,Hd,He), C01Q(H2aa,Hf,Hg), C01R(H3aa,Hh,Hi), C01S(H4aa,Hj,Hk)
;
_olex2_submission_special_instructions 'No special instructions were received'