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_2011105
_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] , 4C H Cl3'
_chemical_formula_moiety         'C34 H32 N4 O7 Re2, 4(C H Cl3)'
_chemical_formula_sum            'C38 H36 Cl12 N4 O7 Re2'
_chemical_formula_weight         1458.53
_chemical_name_systematic
;
\m-oxo-bis{oxo{2,2'-[propane-1,3-diylbis(nitrilomethylidyne)]diphenolato}
rhenium(V)} chloroform solvate (1:4)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 126.43(6)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.137(10)
_cell_length_b                   18.733(15)
_cell_length_c                   16.131(11)
_cell_measurement_reflns_used    22
_cell_measurement_temperature    150
_cell_measurement_theta_max      13.66
_cell_measurement_theta_min      9.81
_cell_volume                     2465(4)
_computing_cell_refinement       'SET4 (de Boer & Duisenberg, 1984)'
_computing_data_collection
'locally modified CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'HELENA (Spek, 1997)'
_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_measured_fraction_theta_full .999
_diffrn_measured_fraction_theta_max .934
_diffrn_measurement_device_type  'Enraf-Nonius CAD4-T'
_diffrn_measurement_method       '\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  .097
_diffrn_reflns_av_sigmaI/netI    .109
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            5052
_diffrn_reflns_reduction_process
;
 ?
;
_diffrn_reflns_theta_full        25.25
_diffrn_reflns_theta_max         26.51
_diffrn_reflns_theta_min         1.91
_diffrn_standards_decay_%        1
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    5.61
_exptl_absorpt_correction_T_max  .571
_exptl_absorpt_correction_T_min  .138
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details   '(PLATON; Spek, 2000)'
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.965
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'irregular plate'
_exptl_crystal_F_000             1404
_exptl_crystal_size_max          .5
_exptl_crystal_size_mid          .4
_exptl_crystal_size_min          .1
_refine_diff_density_max         1.451
_refine_diff_density_min         -1.827
_refine_ls_abs_structure_details none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     286
_refine_ls_number_reflns         4773
_refine_ls_number_restraints     226
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          .125
_refine_ls_R_factor_gt           .068
_refine_ls_shift/su_max          .043
_refine_ls_shift/su_mean         .002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(F~o~^2^)+(0.0801P)^2^+29.94P] where P=(F~o~^2^+2F~c~^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .185
_reflns_number_gt                3022
_reflns_number_total             4773
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fg1587.cif
_cod_data_source_block           IV
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 'Monoclinic' changed to 'monoclinic'
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_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2011105
_cod_database_fobs_code          2011105