Bis[(anhydro-<i>meso</i>-rhodochlorinato-XV methyl ester)zinc(II)]
Senge, Mathias O.; Smith, Kevin M.; Acta Crystallographica Section C 53 (1997) 1022–1024; doi:10.1107/S0108270197002977

data_2006396
_publ_section_title
;
 Bis[(anhydro-<i>meso</i>-rhodochlorinato-XV methyl ester)zinc(II)]
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_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1022
_journal_page_last               1024
_journal_paper_doi               10.1107/S0108270197002977
_journal_volume                  53
_journal_year                    1997
_chemical_formula_iupac          '[Zn (C33 H34 N4 O3)]2'
_chemical_formula_structural     '[C33 H34 N4 O3 Zn]2'
_chemical_formula_sum            'C66 H68 N8 O6 Zn2'
_chemical_formula_weight         1200.02
_chemical_name_common
;
Bis[anhydromesorhodochlorinato-XV methyl ester)zinc(II)]
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_chemical_name_systematic
;
 Bis{(8,13-diethyl-2,21,22,23-tetrahydro-18-methoxycarbonyl-3,7,12,17-
 tetramethyl-23-oxo-3H-benzo[at]porphyrinato)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'
_audit_creation_method           SHELXL
_cell_angle_alpha                69.12(3)
_cell_angle_beta                 68.00(4)
_cell_angle_gamma                82.42(4)
_cell_formula_units_Z            1
_cell_length_a                   9.838(5)
_cell_length_b                   12.524(5)
_cell_length_c                   12.842(6)
_cell_measurement_reflns_used    34
_cell_measurement_temperature    126(2)
_cell_measurement_theta_max      12.5
_cell_measurement_theta_min      10
_cell_volume                     1370.7(12)
_computing_cell_refinement       'P3/P4-PC Software'
_computing_data_collection       'P3/P4-PC Software (Siemens, 1991)'
_computing_data_reduction        'XDISK SHELXTL-Plus (Sheldrick, 1995)'
_computing_molecular_graphics    'XP SHELXTL-Plus'
_computing_publication_material  'XCIF SHELXTL-Plus'
_computing_structure_refinement  'XL93 SHELXTL-Plus'
_computing_structure_solution    'XS93 SHELXTL-Plus'
_diffrn_ambient_temperature      126(2)
_diffrn_measurement_device       'Siemens R3m/V'
_diffrn_measurement_method       '\w scans'
_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  0.0405
_diffrn_reflns_av_sigmaI/netI    0.0808
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6703
_diffrn_reflns_theta_max         27.56
_diffrn_reflns_theta_min         1.74
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 198
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.939
_exptl_absorpt_correction_T_max  0.83
_exptl_absorpt_correction_T_min  0.57
_exptl_absorpt_correction_type
'empirical, XABS2 (Parkin, Moezzi & Hope, 1995)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.454
_exptl_crystal_density_meas      ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             628
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.934
_refine_diff_density_min         -0.825
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.029
_refine_ls_goodness_of_fit_obs   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         6330
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_restrained_S_obs      1.079
_refine_ls_R_factor_all          0.0987
_refine_ls_R_factor_obs          .0681
_refine_ls_shift/esd_max         0.003
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0618P)^2^+3.2049P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1633
_refine_ls_wR_factor_obs         .1463
_reflns_number_observed          4690
_reflns_number_total             6332
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            jz1192.cif
_cod_data_source_block           MS68
_cod_depositor_comments
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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 (39 times).

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

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0618P)^2^+3.2049P] 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^)+(0.0618P)^2^+3.2049P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_original_cell_volume        1370.7(11)
_cod_database_code               2006396