Tuning the crystal structures of metal-tetraphenylporphines via a magnetic field
Chen, Chen; He, Xiao-Tong; Hong, Dan-Li; Wang, Jing-Wen; Luo, Yang-Hui; Sun, Bai-Wang; New Journal of Chemistry 42 (2018) 12570–; doi:10.1039/C8NJ01882K

data_7057527
_publ_section_title
;
 Tuning the crystal structures of metal-tetraphenylporphines via a
 magnetic field
;
_journal_issue                   15
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              12570
_journal_paper_doi               10.1039/C8NJ01882K
_journal_volume                  42
_journal_year                    2018
_chemical_formula_sum            'C44 H28 Cu N4'
_chemical_formula_weight         676.24
_chemical_name_systematic
; 
 tetragonal 
;
_space_group_IT_number           122
_space_group_name_Hall           'I -4 2bw'
_space_group_name_H-M_alt        'I -4 2 d'
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'I -4 2bw'
_symmetry_space_group_name_H-M   'I -4 2 d'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2018-03-14 deposited with the CCDC.
2018-06-19 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.0099(2)
_cell_length_b                   15.0099(2)
_cell_length_c                   13.6593(5)
_cell_measurement_reflns_used    2234
_cell_measurement_temperature    295.00(10)
_cell_measurement_theta_max      73.1230
_cell_measurement_theta_min      4.3700
_cell_volume                     3077.40(13)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      295.00(10)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0179
_diffrn_reflns_av_sigmaI/netI    0.0227
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            2895
_diffrn_reflns_theta_full        73.17
_diffrn_reflns_theta_max         73.17
_diffrn_reflns_theta_min         4.38
_exptl_absorpt_coefficient_mu    1.317
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.460
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1396
_refine_diff_density_max         0.309
_refine_diff_density_min         -0.492
_refine_diff_density_rms         0.062
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.99(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     111
_refine_ls_number_reflns         1372
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.0417
_refine_ls_R_factor_gt           0.0409
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0540P)^2^+7.5502P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1073
_refine_ls_wR_factor_ref         0.1079
_reflns_number_gt                1338
_reflns_number_total             1372
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c8nj01882k2.cif
_cod_data_source_block           cc-31
_cod_depositor_comments
'Adding full bibliography for 7057526--7057527.cif.'
_cod_database_code               7057527