Aqua{5,15-bis[4-(2-trimethylsilylacetylene)phenyl]-2,8,12,18-tetrakis(2-methoxycarbonylethyl)-3,7,13,17-tetramethyl-10,20-dioxoporphyrinato}zinc(II)
Bond, Andrew D.; Feeder, Neil; Teat, Simon J.; Clyde-Watson, Zoe; Bampos, Nick; Sanders, Jeremy K. M.; Acta Crystallographica Section E 57 (2001) m454–m456; doi:10.1107/S1600536801014854

data_2200769
_publ_section_title
Aqua{5,15-bis[4-(2-trimethylsilylacetylene)phenyl]-2,8,12,18-tetrakis(2-methoxycarbonylethyl)-3,7,13,17-tetramethyl-10,20-dioxoporphyrinato}zinc(II)
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m454
_journal_page_last               m456
_journal_paper_doi               10.1107/S1600536801014854
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          '[Zn (C62 H66 N4 O10 Si2) (H2 O)]'
_chemical_formula_moiety         'C62 H68 N4 O11 Si2 Zn'
_chemical_formula_sum            'C62 H68 N4 O11 Si2 Zn'
_chemical_formula_weight         1166.75
_chemical_name_systematic
;
Aqua{5,15-bis[4-(2-trimethylsilylacetylene)phenyl]-2,8,12,18-tetrakis(2-
methoxycarbonylethyl)-3,7,13,17-tetramethyl-10,20-dioxoporphyrinato}zinc(II)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                85.082(10)
_cell_angle_beta                 69.225(12)
_cell_angle_gamma                87.07(2)
_cell_formula_units_Z            2
_cell_length_a                   12.570(2)
_cell_length_b                   14.285(3)
_cell_length_c                   17.502(4)
_cell_measurement_reflns_used    17561
_cell_measurement_temperature    160(2)
_cell_measurement_theta_max      27.13
_cell_measurement_theta_min      3.42
_cell_volume                     2926.8(10)
_computing_cell_refinement       'LSCELL (Clegg, 1995)'
_computing_data_collection       'SMART (Siemens, 1994)'
_computing_data_reduction        'SAINT (Siemens, 1994)'
_computing_molecular_graphics    'XP (Sheldrick, 1993)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      160(2)
_diffrn_detector_area_resol_mean 8.192
_diffrn_measured_fraction_theta_full .855
_diffrn_measured_fraction_theta_max .855
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       'Thin-slice \w'
_diffrn_radiation_monochromator  'Silicon 111'
_diffrn_radiation_source         'Daresbury SRS, Station 9.8'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     .6879
_diffrn_reflns_av_R_equivalents  .0660
_diffrn_reflns_av_sigmaI/netI    .1064
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            17561
_diffrn_reflns_theta_full        27.13
_diffrn_reflns_theta_max         27.13
_diffrn_reflns_theta_min         3.42
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    .524
_exptl_absorpt_correction_T_max  .9896
_exptl_absorpt_correction_T_min  .9642
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1997b)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.324
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1228
_exptl_crystal_size_max          .07
_exptl_crystal_size_mid          .06
_exptl_crystal_size_min          .02
_refine_diff_density_max         1.189
_refine_diff_density_min         -1.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   .915
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     743
_refine_ls_number_reflns         12222
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      .915
_refine_ls_R_factor_all          .0756
_refine_ls_R_factor_gt           .0539
_refine_ls_shift/su_max          .023
_refine_ls_shift/su_mean         .001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0676P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .1354
_reflns_number_gt                8256
_reflns_number_total             12222
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wn6049.cif
_cod_data_source_block           I
_cod_original_cell_volume        2926.9(11)
_cod_database_code               2200769