Chelation of 2,6-Bis(hydroxymethyl)pyridine in <i>cis</i>-Dichloro(triphenylphosphine-<i>P</i>)[2-(oxymethylene-<i>O</i>)-6-(hydroxymethyl)pyridine-<i>N</i>]oxorhenium(V)‒Water (2/1)
Gerber, T. I. A.; Perils, J.; Du Preez, J. G. H.; Bandoli, G.; Acta Crystallographica Section C 53 (1997) 217–219; doi:10.1107/S0108270196013030

data_2005905
_publ_section_title
;Chelation of 2,6-Bis(hydroxymethyl)pyridine in
 <i>cis</i>-Dichloro(triphenylphosphine-<i>P</i>)[2-(oxymethylene-<i>O</i>)-6-(hydroxymethyl)pyridine-<i>N</i>]oxorhenium(V)--Water
 (2/1)
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              217
_journal_page_last               219
_journal_paper_doi               10.1107/S0108270196013030
_journal_volume                  53
_journal_year                    1997
_chemical_formula_iupac          '2[Re Cl2 O (C7 H8 N O2) (C18 H15 P)], H2 O'
_chemical_formula_sum            'C50 H48 Cl4 N2 O7 P2 Re2'
_chemical_formula_weight         1365.0
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   16.331(6)
_cell_length_b                   29.61(1)
_cell_length_c                   10.854(5)
_cell_measurement_reflns_used    40
_cell_measurement_temperature    296
_cell_measurement_theta_max      14
_cell_measurement_theta_min      8
_cell_volume                     5249(4)
_computing_cell_refinement       SHELXTL-Plus
_computing_data_collection       'SHELXTL-Plus (Sheldrick, 1987)'
_computing_data_reduction        SHELXTL-Plus
_computing_molecular_graphics    SHELXTL-Plus
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    SHELXTL-Plus
_diffrn_measurement_device       'Siemens R3m/V'
_diffrn_measurement_method       '\w/2\q scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0155
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5162
_diffrn_reflns_theta_max         25.0
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 250
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    4.923
_exptl_absorpt_correction_T_max  0.48
_exptl_absorpt_correction_T_min  0.42
_exptl_absorpt_correction_type
'empirical (four \y scans) (North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.727
_exptl_crystal_density_meas      ?
_exptl_crystal_description       parallelepiped
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.87
_refine_diff_density_min         -1.67
_refine_ls_abs_structure_details 'Flack (1983) = -0.003(19)'
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   0.85
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     419
_refine_ls_number_reflns         3741
_refine_ls_R_factor_obs          0.0443
_refine_ls_shift/esd_max         0.48
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F)+0.0049F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0597
_reflns_number_observed          3741
_reflns_number_total             4880
_reflns_observed_criterion       F>4.0\s(F)
_cod_data_source_file            ab1373.cif
_cod_data_source_block           ab1373a
_cod_depositor_comments
;
 Adding the _atom_site_type_symbol data item.

 Antanas Vaitkus,
 2017-01-30

The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'NO' changed to 'no' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (12
times).

'_geom_angle_publ_flag' value 'NO' changed to 'no' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (30 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

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 '1/[\s^2^(F)+0.0049F^2^]' 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^(F)+0.0049F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               2005905