Self-assembly and nonlinear optical properties of (μ-oxo)bis[meso-tetrakis(p-bromophenyl-porphyrinato)iron(iii)]
Hou, Yuxia; Zhu, Yingzhong; Sun, Junshan; Zhang, Xiaomei; Tian, Yupeng; Jiang, Jianzhuang; CrystEngComm 17 (2015) 4699–; doi:10.1039/C5CE00759C

data_7220475
_publ_section_title
;
 Self-assembly and nonlinear optical properties of
 (\m-oxo)bis[meso-tetrakis(p-bromophenyl-porphyrinato)iron(iii)]
;
_journal_issue                   25
_journal_name_full               CrystEngComm
_journal_page_first              4699
_journal_paper_doi               10.1039/C5CE00759C
_journal_volume                  17
_journal_year                    2015
_chemical_formula_sum            'C46.5 H29.5 Br4 Cl Fe N4.75 O0.75'
_chemical_formula_weight         1077.69
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-05-13 deposited with the CCDC.
2015-05-15 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 94.637(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.2862(11)
_cell_length_b                   15.307(3)
_cell_length_c                   19.102(3)
_cell_measurement_reflns_used    1755
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      66.7631
_cell_measurement_theta_min      3.1009
_cell_volume                     4163.5(11)
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_collection       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega 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  0.0193
_diffrn_reflns_av_sigmaI/netI    0.0257
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -2
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            1396
_diffrn_reflns_theta_full        24.98
_diffrn_reflns_theta_max         24.98
_diffrn_reflns_theta_min         3.10
_exptl_absorpt_coefficient_mu    8.328
_exptl_absorpt_correction_T_max  0.2299
_exptl_absorpt_correction_T_min  0.1890
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.719
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2123
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.25
_platon_squeeze_details
;
In this compound, the unit cell includes a large region of disordered 
solvent molecules, which could not be modeled as discrete atomic 
sites. We employed PLATON/SQUEEZE to calculate the diffraction 
contribution of the solvent molecules and, thereby, to produce 
a set of solvent-free diffraction intensities. The SQUEEZE calculations 
showed a total solvent accessible area volume of 506 A^3^ in 
this compound and the residual electron density amounted to 
126 electron per unit cell, corresponding to nearly 3 molecules of DMF 
(about 0.75 DMF molecules per asymmetric unit).
;
_refine_diff_density_max         0.147
_refine_diff_density_min         -0.181
_refine_diff_density_rms         0.044
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     487
_refine_ls_number_reflns         717
_refine_ls_number_restraints     1344
_refine_ls_restrained_S_all      0.431
_refine_ls_R_factor_all          0.0240
_refine_ls_R_factor_gt           0.0221
_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^)+(0.0713P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0541
_refine_ls_wR_factor_ref         0.0556
_reflns_number_gt                655
_reflns_number_total             717
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ce00759c2.cif
_cod_data_source_block           q
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 7220474--7220475.cif.
;
_cod_original_cell_volume        4163.6(10)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_original_formula_sum        'C46.50 H29.50 Br4 Cl Fe N4.75 O0.75'
_cod_database_code               7220475