[5,15-Bis(4-pyridyl)-2,8,12,18-tetra-<i>n</i>-butyl-3,7,13,17-tetramethylporphyrinato]zinc(II) chloroform solvate
Wild, Kirstie Y.; Therrien, Bruno; Plieger, Paul G.; Officer, David L.; Burrell, Anthony K.; Acta Crystallographica Section E 57 (2001) m478–m479; doi:10.1107/S1600536801015264

data_2200634
_publ_section_title
;[5,15-Bis(4-pyridyl)-2,8,12,18-tetra-<i>n</i>-butyl-3,7,13,17-tetramethylporphyrinato]zinc(II)
 chloroform solvate
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m478
_journal_page_last               m479
_journal_paper_doi               10.1107/S1600536801015264
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          '[Zn (C50 H58 N6)], C H Cl3'
_chemical_formula_moiety         'C50 H58 N6 Zn, C H Cl3'
_chemical_formula_sum            'C51 H59 Cl3 N6 Zn'
_chemical_formula_weight         927.76
_chemical_name_systematic
;
5,15-bis(4-pyridyl)-2,8,12,18-tetra-n-butyl-3,7,13,17-
tetramethylporphyrinato zinc(II) chloroform solvate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.840(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.8146(2)
_cell_length_b                   13.1650(2)
_cell_length_c                   20.2171(4)
_cell_measurement_reflns_used    6496
_cell_measurement_temperature    203(2)
_cell_measurement_theta_max      28.29
_cell_measurement_theta_min      1.51
_cell_volume                     4740.99(13)
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      203(2)
_diffrn_measured_fraction_theta_full .955
_diffrn_measured_fraction_theta_max .955
_diffrn_measurement_device_type  'Siemens SMART CCD area-detector'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .000
_diffrn_reflns_av_sigmaI/netI    .0848
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            10404
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.51
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    .729
_exptl_absorpt_correction_T_max  .986
_exptl_absorpt_correction_T_min  .800
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Blessing, 1995)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.300
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1952
_exptl_crystal_size_max          .30
_exptl_crystal_size_mid          .22
_exptl_crystal_size_min          .02
_refine_diff_density_max         .78
_refine_diff_density_min         -1.03
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.08
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     564
_refine_ls_number_reflns         10404
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.08
_refine_ls_R_factor_all          .124
_refine_ls_R_factor_gt           .065
_refine_ls_shift/su_max          .020
_refine_ls_shift/su_mean         .001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0548P)^2^+7.9269P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .169
_reflns_number_gt                6454
_reflns_number_total             10404
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ci6042.cif
_cod_data_source_block           I
_cod_original_cell_volume        4741.00(13)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2200634
_cod_database_fobs_code          2200634