Crystal structure of bis[(phenylmethanamine-κ<i>N</i>)(phthalocyaninato-κ^4^<i>N</i>)zinc] phenylmethanamine trisolvate
Shamsudin, Norzianah; Tan, Ai Ling; Wimmer, Franz L.; Young, David J.; Tiekink, Edward R. T.; Acta Crystallographica Section E 71 (2015) 1026–1031; doi:10.1107/S2056989015014280

data_2241005
_publ_section_title
;
 Crystal structure of
 bis[(phenylmethanamine-\k<i>N</i>)(phthalocyaninato-\k^4^<i>N</i>)zinc]
 phenylmethanamine trisolvate
;
_journal_coeditor_code           HB7468
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1026
_journal_page_last               1031
_journal_paper_doi               10.1107/S2056989015014280
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          '2[Zn (C32 H16 N8) (C7 H9 N)], 3C7 H9 N'
_chemical_formula_moiety         '2(C39 H25 N9 Zn), 3(C7 H9 N)'
_chemical_formula_sum            'C99 H77 N21 Zn2'
_chemical_formula_weight         1691.60
_chemical_name_systematic
'Bis[(phenylmethanamine-\k<i>N</i>)(phthalocyaninato-\k^4^<i>N</i>)zinc] phenylmethanamine trisolvate'
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.34440(10)
_cell_length_b                   22.73020(10)
_cell_length_c                   28.2140(2)
_cell_measurement_reflns_used    29184
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      76.43
_cell_measurement_theta_min      3.13
_cell_volume                     7916.59(9)
_computing_cell_refinement
;
CrysAlis PRO (Agilent, 2013)
;
_computing_data_collection
;
CrysAlis PRO (Agilent, 2013)
;
_computing_data_reduction
;
CrysAlis PRO (Agilent, 2013)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012), <i>QMol</i> (Gans & Shalloway,
2001) and
DIAMOND (Brandenburg, 2006)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.4041
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type
'Agilent SuperNova Dual with an Atlas detector'
_diffrn_measurement_method       '\w scan'
_diffrn_radiation_monochromator  Mirror
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0267
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            45901
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.626
_diffrn_reflns_theta_min         3.133
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.271
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.77547
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2013)
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.419
_exptl_crystal_description       prism
_exptl_crystal_F_000             3512
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.835
_refine_diff_density_min         -0.503
_refine_ls_abs_structure_details
;
Flack <i>x</i> determined using 7057 quotients
[(<i>I</i>^+^)-(<i>I</i>^-^)]/[(<i>I</i>^+^)+(<i>I</i>^-^)]
(Parsons <i>et al.</i>,  2013)
;
_refine_ls_abs_structure_Flack   -0.009(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1063
_refine_ls_number_reflns         16493
_refine_ls_number_restraints     144
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0431
_refine_ls_R_factor_gt           0.0421
_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^)+(0.0628P)^2^+7.6343P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1129
_refine_ls_wR_factor_ref         0.1140
_reflns_number_gt                16131
_reflns_number_total             16493
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb7468sup1.cf
_cod_data_source_block           I
_cod_database_code               2241005
_shelx_estimated_absorpt_t_min   0.702
_shelx_estimated_absorpt_t_max   0.939
_shelx_hkl_checksum              10257
_shelx_res_checksum              15487
_cod_database_fobs_code 2241005