Crystal structures of the methylene chloride disolvates of tetrakis (3,5-dimethoxyphenyl)porphyrin and its isotypic copper(II) and nickel(II) complexes, C~52~H~46~N~4~O~8~ · ~2~CH~2~Cl~2~, Cu(C~52~H~44~N~4~O~8~) · ~2~CH~2~Cl~2~, Ni(C~52~H~44~N~4~O~8~) · ~2~CH~2~Cl~2~
Zeller, M.; DiMuzio, S. J.; Bee, K.; Clemente, J.; Frederick, J.; Fucci, A.; Gordon, L.; Harper, A.; Kasmar, A.; Kasmar, C.; Polomsky, S.; Simmons, A.; Smallsreed, D.; Underwood, T.; Hunter, A. D.; Zeitschrift für Kristallographie - New Crystal Structures 221 (2006) 15–19; doi:

data_8101904
_publ_section_title
;
Crystal structures of the methylene chloride disolvates of tetrakis
(3,5-dimethoxyphenyl)porphyrin and its isotypic copper(II) and nickel(II) 
complexes, C~52~H~46~N~4~O~8~ &#x00B7; ~2~CH~2~Cl~2~, 
Cu(C~52~H~44~N~4~O~8~) &#x00B7; ~2~CH~2~Cl~2~, 
Ni(C~52~H~44~N~4~O~8~) &#x00B7; ~2~CH~2~Cl~2~
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_journal_issue                   1
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              15
_journal_page_last               19
_journal_volume                  221
_journal_year                    2006
_chemical_formula_moiety         'C52 H44 N4 Ni O8, 2(C0.98 H1.96 Cl1.96)'
_chemical_formula_sum            'C53.96 H47.92 Cl3.92 N4 Ni O8'
_chemical_formula_weight         1077.89
_chemical_name_systematic
;tetrakis(3,5-dimethoxyphenyl)porphyrin-nickel(II) methylene chloride
 disolvate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                109.486(2)
_cell_angle_beta                 101.230(2)
_cell_angle_gamma                110.607(2)
_cell_formula_units_Z            1
_cell_length_a                   11.1964(13)
_cell_length_b                   11.3288(14)
_cell_length_c                   11.7848(14)
_cell_measurement_reflns_used    5782
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.46
_cell_measurement_theta_min      2.30
_cell_volume                     1233.7(3)
_computing_cell_refinement       'SAINT+ 6.45 [6]'
_computing_data_collection       'SMART 5.630 [5]'
_computing_data_reduction        'SAINT+ 6.45 [6]'
_computing_molecular_graphics    'SHELXTL 6.10 [7]'
_computing_publication_material  'SHELXTL 6.10 [7]'
_computing_structure_refinement  'SHELXTL 6.10 [7]'
_computing_structure_solution    'SHELXTL 6.10 [7]'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker AXS SMART APEX CCD'
_diffrn_measurement_method       phi/omega
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0231
_diffrn_reflns_av_sigmaI/netI    0.0296
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            12672
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         1.96
_diffrn_standards_decay_%        none
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.666
_exptl_absorpt_correction_T_max  0.77
_exptl_absorpt_correction_T_min  0.60389
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS in SAINT+ [6]'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.451
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             558.2
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.41
_exptl_crystal_size_min          0.38
_refine_diff_density_max         0.798
_refine_diff_density_min         -0.584
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     383
_refine_ls_number_reflns         6071
_refine_ls_number_restraints     16
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0420
_refine_ls_R_factor_gt           0.0396
_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^)+(0.0653P)^2^+0.5018P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1074
_refine_ls_wR_factor_ref         0.1096
_reflns_number_gt                5640
_reflns_number_total             6071
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            1267-1695.cff
_cod_data_source_block           III
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               8101904