Phosphine-substituted porphyrins as supramolecular building blocks
Darling, Scott L.; Stulz, Eugen; Feeder, Neil; Bampos, Nick; Sanders, Jeremy K. M.; New Journal of Chemistry 24 (2000) 261–; doi:10.1039/b000482k

data_7051271
_publ_section_title
;
 Phosphine-substituted porphyrins as supramolecular building blocks
;
_journal_issue                   5
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              261
_journal_paper_doi               10.1039/b000482k
_journal_volume                  24
_journal_year                    2000
_chemical_formula_sum            'C83 H105 N4 O P Zn'
_chemical_formula_weight         1271.05
_chemical_name_systematic
;
 ?
;
_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                113.530(10)
_cell_angle_beta                 103.169(10)
_cell_angle_gamma                88.580(10)
_cell_formula_units_Z            2
_cell_length_a                   15.835(2)
_cell_length_b                   17.762(2)
_cell_length_c                   14.503(2)
_cell_measurement_temperature    180(2)
_cell_volume                     3631.6(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.851
_diffrn_measured_fraction_theta_max 0.851
_diffrn_measurement_device_type  'Rigaku R-Axis IIc'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0903
_diffrn_reflns_av_sigmaI/netI    0.1463
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            17797
_diffrn_reflns_theta_full        25.36
_diffrn_reflns_theta_max         25.36
_diffrn_reflns_theta_min         3.61
_exptl_absorpt_coefficient_mu    0.408
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.162
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1368
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.829
_refine_diff_density_min         -0.763
_refine_diff_density_rms         0.084
_refine_ls_extinction_coef       0.021(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     599
_refine_ls_number_reflns         11350
_refine_ls_number_restraints     76
_refine_ls_restrained_S_all      1.101
_refine_ls_R_factor_all          0.1553
_refine_ls_R_factor_gt           0.1040
_refine_ls_shift/su_max          0.282
_refine_ls_shift/su_mean         0.009
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1611P)^2^+0.1715P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2676
_refine_ls_wR_factor_ref         0.3015
_reflns_number_gt                6713
_reflns_number_total             11350
_reflns_threshold_expression     2sigma(I)
_cod_data_source_file            b000482k.txt
_cod_data_source_block           js9910
_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 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        3631.6(8)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7051271