[ReO~2~(dppp)~2~]I~<i>x~</i>[ReO~4~]~1-<i>x~</i>^.^<i>x</i>H~2~O^.^CH~3~OH for <i>x</i> = 0.17 (1), 0.36 (1) and 1 [dppp is 1,3-bis(diphenylphosphino)propane]
Suescun, Leopoldo; Mombrú, Alvaro W.; Mariezcurrena, Raúl A.; Kremer, Carlos; Rivero, Mario; Kremer, Eduardo; Domínguez, Sixto; Mederos, Alfredo; Acta Crystallographica Section C 55 (1999) 1785–1789; doi:10.1107/S0108270199008628

data_2009205
_publ_section_title
;
 [ReO~2~(dppp)~2~]I~<i>x~</i>[ReO~4~]~1-<i>x~</i>^.^<i>x</i>H~2~O^.^CH~3~OH
 for <i>x</i> = 0.17 (1), 0.36 (1) and 1 [dppp is
 1,3-bis(diphenylphosphino)propane]
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1785
_journal_page_last               1789
_journal_paper_doi               10.1107/S0108270199008628
_journal_volume                  55
_journal_year                    1999
_chemical_formula_iupac          '[Re O2 (C27 H26 P2)2] I, H2 O1, C1 H4 O1'
_chemical_formula_moiety         'C54 H52 O2 P4 Re 1+, I 1-, C H4 O, H2 O'
_chemical_formula_sum            'C55 H58 I O4 P4 Re'
_chemical_formula_weight         1220.00
_chemical_name_systematic
;
bis[1,3-bis(diphenylphosphino)propane]dioxorhenium(V)
iodide methanol solvate monohydrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.99(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.832(7)
_cell_length_b                   18.746(10)
_cell_length_c                   19.654(7)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      21.29
_cell_measurement_theta_min      17.56
_cell_volume                     5095(4)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;
MSC/AFC Diffractometer Control Software
(Molecular Structure Corporation, 1993)
;
_computing_data_reduction        'MSC/AFC Diffractometer Control Software'
_computing_molecular_graphics    'ZORTEP (Zsolnai & Pritzkow, 1995)'
_computing_publication_material  'PLATON (Spek, 1990)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'Rigaku AFC-7S'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.129
_diffrn_reflns_av_sigmaI/netI    0.0710
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            12145
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.07
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.16
_exptl_absorpt_correction_T_max  0.666
_exptl_absorpt_correction_T_min  0.422
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   '(Molecular Structure Corporation, 1993)'
_exptl_crystal_colour            Brown
_exptl_crystal_density_diffrn    1.588
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             2424
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.14
_refine_diff_density_max         3.12
_refine_diff_density_min         -4.54
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     588
_refine_ls_number_reflns         11670
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.120
_refine_ls_R_factor_gt           0.077
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1387P)^2^+34.1853P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.247
_reflns_number_gt                7846
_reflns_number_total             11670
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sx1086.cif
_cod_data_source_block           x=1
_cod_depositor_comments
;
 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2018-09-25

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.1387P)^2^+34.1853P] 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^)+(0.1387P)^2^+34.1853P] where P = (Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2009205