Aquabis(3-methyl-4-octanoyl-1-phenyl-5-pyrazolonato-<i>O</i>,<i>O</i>')zinc(II) and Bis(ethanol-<i>O</i>)bis(3-methyl-1-phenyl-4-stearoyl-5-pyrazolonato-<i>O</i>,<i>O</i>')cadmium(II)
Mickler, Wulfhard; Reich, Annett; Sawusch, Stefan; Schilde, Uwe; Uhlemann, Erhard; Acta Crystallographica Section C 54 (1998) 776–779; doi:10.1107/S0108270197019215

data_2007349
_publ_section_title
;Aquabis(3-methyl-4-octanoyl-1-phenyl-5-pyrazolonato-<i>O</i>,<i>O</i>')zinc(II)
 and
 Bis(ethanol-<i>O</i>)bis(3-methyl-1-phenyl-4-stearoyl-5-pyrazolonato-<i>O</i>,<i>O</i>')cadmium(II)
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              776
_journal_page_last               779
_journal_paper_doi               10.1107/S0108270197019215
_journal_volume                  54
_journal_year                    1998
_chemical_formula_analytical     '[Zn(C~18~H~23~N~2~O~2~)~2~H~2~O]'
_chemical_formula_iupac          '[Zn(C~18~H~23~N~2~O~2~)~2~(H~2~O)]'
_chemical_formula_moiety         'C36 H48 N4 O5 Zn'
_chemical_formula_sum            'C36 H48 N4 O5 Zn'
_chemical_formula_weight         682.15
_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                101.60(3)
_cell_angle_beta                 101.90(4)
_cell_angle_gamma                99.86(5)
_cell_formula_units_Z            2
_cell_length_a                   10.181(5)
_cell_length_b                   13.047(7)
_cell_length_c                   14.751(7)
_cell_measurement_reflns_used    42
_cell_measurement_temperature    210(2)
_cell_measurement_theta_max      15.0
_cell_measurement_theta_min      12.5
_cell_volume                     1831.3(17)
_computing_cell_refinement       'Stadi-4 Diffractometer Control Program'
_computing_data_collection
'Stadi-4 Diffractometer Control Program (Stoe, 1995a)'
_computing_data_reduction        'X-RED  (Stoe, 1995b)'
_computing_molecular_graphics    'ORTEP (Johnson, 1970)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      210(2)
_diffrn_measurement_device       'Stoe Stadi-4 diffractometer'
_diffrn_measurement_method       \w/2\q
_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
_diffrn_reflns_av_sigmaI/netI    0.0812
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4209
_diffrn_reflns_theta_max         21.7
_diffrn_reflns_theta_min         1.46
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  120
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.715
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.237
_exptl_crystal_density_meas      ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             724
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.320
_refine_diff_density_min         -0.427
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.968
_refine_ls_goodness_of_fit_obs   1.054
_refine_ls_hydrogen_treatment    H_atoms:_see_text
_refine_ls_matrix_type           full
_refine_ls_number_parameters     421
_refine_ls_number_reflns         4209
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.978
_refine_ls_restrained_S_obs      1.054
_refine_ls_R_factor_all          0.0965
_refine_ls_R_factor_obs          .0505
_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^)+(0.0737P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1381
_refine_ls_wR_factor_obs         .1166
_reflns_number_observed          2732
_reflns_number_total             4209
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ln1020.cif
_cod_data_source_block           znpyr
_cod_depositor_comments
;
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^)+(0.0737P)^2^] 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^)+(0.0737P)^2^]
where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1831.3(16)
_cod_database_code               2007349