The red form of [Re(phen)(CO)~3~(H~2~O)]CF~3~SO~3~^.^H~2~O
Connick, William B.; Di Bilio, Angel J.; Schaefer, William P.; Gray, Harry B.; Acta Crystallographica Section C 55 (1999) 913–916; doi:10.1107/S0108270199001432

data_2008529
_publ_section_title
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 The red form of [Re(phen)(CO)~3~(H~2~O)]CF~3~SO~3~^.^H~2~O
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              913
_journal_page_last               916
_journal_paper_doi               10.1107/S0108270199001432
_journal_volume                  55
_journal_year                    1999
_chemical_formula_iupac
'[Re (C12 H8 N2) (C O)3 (H2 O)] C F3 S O3, H2 O'
_chemical_formula_moiety         'C15 H10 N2 O4 Re1 1+, C F3 S O3 1-, H2 O1'
_chemical_formula_sum            'C16 H12 F3 N2 O8 Re S'
_chemical_formula_weight         635.54
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_type_scat_source
'International Tables Vol C Table 4.2.6.8 and Vol IV Table 2.2B'
_audit_creation_method           CRYM
_cell_angle_alpha                65.05(2)
_cell_angle_beta                 73.30(3)
_cell_angle_gamma                64.590(10)
_cell_formula_units_Z            4
_cell_length_a                   12.922(2)
_cell_length_b                   13.914(2)
_cell_length_c                   14.263(6)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295
_cell_measurement_theta_max      11
_cell_measurement_theta_min      10
_cell_volume                     2082.4(10)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'CRYM (Duchamp, 1964)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  CRYM
_computing_structure_refinement  CRYM
_computing_structure_solution    CRYM
_diffrn_ambient_temperature      295
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  Graphite
_diffrn_radiation_source         'Normal focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.034
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            14739
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_min         1.0
_diffrn_standards_decay_%        1.2
_diffrn_standards_interval_time  150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    6.01
_exptl_absorpt_correction_T_max  0.267
_exptl_absorpt_correction_T_min  0.172
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            Red--orange
_exptl_crystal_density_diffrn    2.027
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Irregular
_exptl_crystal_F_000             1216
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.22
_refine_diff_density_max         2.06
_refine_diff_density_min         -1.86
_refine_ls_extinction_coef       1.4E-7(14)
_refine_ls_extinction_method     '(Larson, 1967)'
_refine_ls_goodness_of_fit_all   1.66
_refine_ls_goodness_of_fit_obs   1.66
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     560
_refine_ls_number_reflns         7218
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.058
_refine_ls_R_factor_obs          .058
_refine_ls_shift/esd_max         0.04
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo^2^)]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.075
_refine_ls_wR_factor_obs         .075
_reflns_number_observed          5421
_reflns_number_total             7218
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bk1449.cif
_cod_data_source_block           adb5
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

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

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w = 1/[\s^2^(Fo^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^(Fo^2^)]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2082.4(11)
_cod_original_formula_sum        'C16 H12 F3 N2 O8 Re1 S1'
_cod_database_code               2008529