7-Nitro-5,10,15,20-tetraphenylporphyrin Dichloromethane Solvate
Senge, Mathias O.; Acta Crystallographica Section C 54 (1998) IUC9800022–; doi:10.1107/S0108270198099648

data_2007369
_publ_section_title
;
 7-Nitro-5,10,15,20-tetraphenylporphyrin Dichloromethane Solvate
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              IUC9800022
_journal_paper_doi               10.1107/S0108270198099648
_journal_volume                  54
_journal_year                    1998
_chemical_formula_analytical     'C45 H31 Cl2 N5 O2'
_chemical_formula_moiety         'C44 H29 N5 O2,C1 H2 Cl2'
_chemical_formula_structural     'C44 H29 N5 O2,C1 H2 Cl2'
_chemical_formula_sum            'C45 H31 Cl2 N5 O2'
_chemical_formula_weight         744.65
_chemical_name_systematic
;
 7-Nitro-5,10,15,20-tetraphenylporphyrin
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL
_cell_angle_alpha                88.97(4)
_cell_angle_beta                 69.05(4)
_cell_angle_gamma                77.88(4)
_cell_formula_units_Z            2
_cell_length_a                   10.904(6)
_cell_length_b                   13.404(6)
_cell_length_c                   13.683(6)
_cell_measurement_reflns_used    35
_cell_measurement_temperature    126(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      22
_cell_volume                     1822.5(16)
_computing_cell_refinement       'Siemens P3'
_computing_data_collection       'Siemens P3'
_computing_data_reduction        'XDISK, Shelxtl-Plus (Sheldrick, 1994)'
_computing_molecular_graphics    'XP, Shelxtl-Plus (Sheldrick, 1994)'
_computing_publication_material  'SHELXL, Shelxtl-Plus (Sheldrick, 1994)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      126(2)
_diffrn_measurement_device_type  'Siemens R3m/V'
_diffrn_measurement_method       \w-scans
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0358
_diffrn_reflns_av_sigmaI/netI    0.0427
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6821
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         1.56
_diffrn_standards_decay_%        <1
_diffrn_standards_interval_count 198
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.226
_exptl_absorpt_correction_T_max  0.96
_exptl_absorpt_correction_T_min  0.85
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Parkin et al. (1995)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.357
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             772
_exptl_crystal_size_max          0.7
_exptl_crystal_size_mid          0.2
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_refine_diff_density_max         0.601
_refine_diff_density_min         -0.799
_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         6447
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0597
_refine_ls_shift/esd_max         -0.008
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0649P)^2^+1.7996P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1532
_reflns_number_gt                4988
_reflns_number_total             6447
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            qa0038.cif
_cod_data_source_block           MS133
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (31 time).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_chemical_melting_point' value 'n/d' was changed to '?' - the value
is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_chemical_melting_point' value 'n/d' was changed to '?' - the value
is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0649P)^2^+1.7996P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0649P)^2^+1.7996P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1822.5(15)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               2007369