Insights into the crystal packing of phosphorylporphyrins based on the topology of their intermolecular interaction energies
Zubatyuk, Roman I.; Sinelshchikova, Anna A.; Enakieva, Yulia Y.; Gorbunova, Yulia G.; Tsivadze, Aslan Y.; Nefedov, Sergey E.; Bessmertnykh-Lemeune, Alla; Guilard, Roger; Shishkin, Oleg V.; CrystEngComm 16 (2014) 10428–; doi:10.1039/C4CE01623H

data_7218168
_publ_section_title
;
 Insights into the crystal packing of phosphorylporphyrins based on the
 topology of their intermolecular interaction energies
;
_journal_issue                   45
_journal_name_full               CrystEngComm
_journal_page_first              10428
_journal_paper_doi               10.1039/C4CE01623H
_journal_volume                  16
_journal_year                    2014
_chemical_formula_moiety         '2(C40 H38 N4 Ni O6 P2), C6 H14'
_chemical_formula_sum            'C86 H90 N8 Ni2 O12 P4'
_chemical_formula_weight         1668.95
_chemical_name_systematic
;
 ?
;
_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_creation_date             2014-04-22
_audit_creation_method
;
Olex2 1.2
(compiled 2014.03.20 svn.r2914 for OlexSys, GUI svn.r4816)
;
_cell_angle_alpha                91.426(6)
_cell_angle_beta                 110.824(5)
_cell_angle_gamma                107.172(5)
_cell_formula_units_Z            1
_cell_length_a                   13.151(5)
_cell_length_b                   13.187(5)
_cell_length_c                   13.280(5)
_cell_measurement_reflns_used    4070
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.09
_cell_measurement_theta_min      2.28
_cell_volume                     2034.8(13)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_diffrn_ambient_temperature      150.15
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.982
_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_unetI/netI     0.0845
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -4
_diffrn_reflns_number            7866
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.017
_diffrn_reflns_theta_min         1.634
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.608
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.362
_exptl_crystal_F_000             874
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.820
_refine_diff_density_min         -1.002
_refine_diff_density_rms         0.136
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     535
_refine_ls_number_reflns         7866
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.1268
_refine_ls_R_factor_gt           0.0806
_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^)+(0.1488P)^2^+0.0306P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2270
_refine_ls_wR_factor_ref         0.2460
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5094
_reflns_number_total             7866
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c4ce01623h2.cif
_cod_data_source_block           ni
_cod_depositor_comments
'Adding full bibliography for 7218167--7218170.cif.'
_cod_database_code               7218168
_shelxl_version_number           2013-4
_shelx_estimated_absorpt_t_max   0.953
_shelx_estimated_absorpt_t_min   0.931
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 C25A, C26A, C27A, C28A, C29A, C30A, C25B, C26B, C27B, C28B, C29B, C30B
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(C25A) = Uanis(C25B)
4. Others
 Sof(C25B)=Sof(C26B)=Sof(H26B)=Sof(C27B)=Sof(H27B)=Sof(C28B)=Sof(H28B)=
 Sof(C29B)=Sof(H29B)=Sof(C30B)=Sof(H30B)=1-FVAR(1)
 Sof(C25A)=Sof(C26A)=Sof(H26A)=Sof(C27A)=Sof(H27A)=Sof(C28A)=Sof(H28A)=
 Sof(C29A)=Sof(H29A)=Sof(C30A)=Sof(H30A)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C21(H21A,H21B), C23(H23A,H23B), C31(H31A,H31B), C33(H33A,H33B), C42(H42A,
 H42B), C43(H43A,H43B)
5.b Me refined with riding coordinates:
 C41(H41A,H41B,H41C)
5.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C8(H8), C9(H9), C13(H13), C14(H14), C18(H18), C19(H19), C26A(H26A),
 C27A(H27A), C28A(H28A), C29A(H29A), C30A(H30A), C26B(H26B), C27B(H27B),
 C28B(H28B), C29B(H29B), C30B(H30B), C36(H36), C37(H37), C38(H38), C39(H39),
 C40(H40), C17(H17)
5.d Fitted hexagon refined as free rotating group:
 C25A(C26A,C27A,C28A,C29A,C30A), C25B(C26B,C27B,C28B,C29B,C30B)
5.e Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C), C24(H24A,H24B,H24C), C32(H32A,H32B,H32C), C34(H34A,H34B,
 H34C)
;
_shelx_res_checksum              20071