Polymorphs and pseudo-polymorphs of μ-oxo-bis{[<i>N</i>,<i>N</i>'-bis(salicylidene)propane-1,3-diamine]oxorhenium(V)}
Kooijman, Huub; Bommel, Kjeld J. C. van; Verboom, Willem; Reinhoudt, David N.; Kroon, Jan; Spek, Anthony L.; Acta Crystallographica Section C 56 (2000) 749–757; doi:10.1107/S0108270100004108

data_2011104
_publ_section_title
;Polymorphs and pseudo-polymorphs of
 \m-oxo-bis{[<i>N</i>,<i>N</i>'-bis(salicylidene)propane-1,3-diamine]oxorhenium(V)}
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              749
_journal_page_last               757
_journal_paper_doi               10.1107/S0108270100004108
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac          '[Re2 O (C17 H16 N2 O3)2]'
_chemical_formula_moiety         'C34 H32 N4 O7 Re2'
_chemical_formula_sum            'C34 H32 N4 O7 Re2'
_chemical_formula_weight         981.06
_chemical_name_systematic
;
\m-oxo-bis{oxo{2,2'-[propane-1,3-diylbis(nitrilomethylidyne)]diphenolato}
rhenium(V)}
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.634(3)
_cell_length_b                   12.832(3)
_cell_length_c                   19.406(4)
_cell_measurement_reflns_used    830
_cell_measurement_temperature    150
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      1.6
_cell_volume                     3146.1(12)
_computing_cell_refinement       'DENZO (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1999)'
_computing_data_reduction        DENZO
_computing_molecular_graphics    'PLATON (Spek, 2000)'
_computing_publication_material  PLATON
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      150
_diffrn_detector_area_resol_mean 18.4
_diffrn_measured_fraction_theta_full .999
_diffrn_measured_fraction_theta_max .999
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'Area detector \f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .099
_diffrn_reflns_av_sigmaI/netI    .038
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            22613
_diffrn_reflns_reduction_process
;
 ?
;
_diffrn_reflns_theta_full        25.26
_diffrn_reflns_theta_max         25.26
_diffrn_reflns_theta_min         2.65
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    7.75
_exptl_absorpt_correction_T_max  .461
_exptl_absorpt_correction_T_min  .325
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(PLATON; Spek, 2000)'
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    2.071
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'irregular needle'
_exptl_crystal_F_000             1880
_exptl_crystal_size_max          .3
_exptl_crystal_size_mid          .1
_exptl_crystal_size_min          .1
_refine_diff_density_max         1.527
_refine_diff_density_min         -3.727
_refine_ls_abs_structure_details none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.217
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     224
_refine_ls_number_reflns         2846
_refine_ls_number_restraints     95
_refine_ls_restrained_S_all      1.201
_refine_ls_R_factor_all          .054
_refine_ls_R_factor_gt           .048
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(F~o~^2^)+(0.01P)^2^+50P] where P=(F~o~^2^+2F~c~^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .112
_reflns_number_gt                2475
_reflns_number_total             2846
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fg1587.cif
_cod_data_source_block           III
_cod_depositor_comments
;
 Marking atoms 'C8A', 'C9A', 'C10A', 'H8A', 'H8B', 'H9A', 'H9B', 'H10A', 'H10B'
 and 'C8B', 'C9B', 'C10B', 'H8C', 'H8D', 'H9C', 'H9D', 'H10C', 'H10D' as
 belonging to disorder groups '1' and '2' respectively after consulting
 the original publication.

 Antanas Vaitkus,
 2017-09-06

The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' 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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2011104
_cod_database_fobs_code          2011104