Synthesis, structure and density functional study of the ansa-rhenocene complex [Re{(η-C5H4)CMe2(η-C5H4)}Cl] †
Conway, Stephen L. J.; Doerrer, Linda H.; Green, Jennifer C.; Green, Malcolm L. H.; Scottow, Adrian; Stephens, Adam H. H.; Journal of the Chemical Society, Dalton Transactions  (2000) 329–; doi:10.1039/a908619f

data_7009106
_publ_section_title
;
 Synthesis, structure and density functional study of the
 ansa-rhenocene complex [Re{(\h-C5H4)CMe2(\h-C5H4)}Cl]&#x200A;&#x2020;
;
_journal_issue                   3
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              329
_journal_paper_doi               10.1039/a908619f
_journal_year                    2000
_chemical_compound_source
;
?
;
_chemical_formula_moiety         'C13 H14 Cl Re'
_chemical_formula_sum            'C13 H14 Cl Re'
_chemical_formula_weight         391.91
_chemical_melting_point          ?
_chemical_name_systematic
;
?
;
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             98-09-25
_audit_creation_method           CRYSTALS_ver_07-07-97
_cell_angle_alpha                90.
_cell_angle_beta                 103.08(3)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   7.125(5)
_cell_length_b                   11.794(4)
_cell_length_c                   13.524(8)
_cell_measurement_reflns_used    3662
_cell_measurement_temperature    100
_cell_measurement_theta_max      52
_cell_measurement_theta_min      2
_cell_volume                     1107.0(11)
_computing_cell_refinement
;
DIP2000 software 'DENZO' (Otwinowski & Minor, 1996)
;
_computing_data_collection
;
DIP2000 software 'Xpress' (MAC Science, 1989)
;
_computing_data_reduction
;
DIP2000 software 'DENZO' (Otwinowski & Minor, 1996)
;
_computing_molecular_graphics
;
 CAMERON (Watkin, Prout & Pearce,  1996)
;
_computing_publication_material
;
CRYSTALS Issue 10 (Watkin, Prout, Carruthers & Betteridge, 1996)
;
_computing_structure_refinement
;
CRYSTALS Issue 10 (Watkin, Prout, Carruthers & Betteridge, 1996)
;
_computing_structure_solution    'SIR92 (Giacovazzo et al, 1992)'
_diffrn_ambient_temperature      100
_diffrn_measurement_device_type
;
Enraf-nonius DIP2000
;
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.08
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3662
_diffrn_reflns_theta_max         26.75
_diffrn_reflns_theta_min         1.92
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    11.33
_exptl_absorpt_correction_T_max  0.104
_exptl_absorpt_correction_T_min  0.098
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details   'refined from delta-F'
_exptl_crystal_colour            ' red '
_exptl_crystal_density_diffrn    2.35
_exptl_crystal_density_meas      ?
_exptl_crystal_description       ' box '
_exptl_crystal_F_000             730.61
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.84
_refine_diff_density_min         -1.99
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_obs   1.1089
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     136
_refine_ls_number_reflns         1953
_refine_ls_R_factor_obs          0.0345
_refine_ls_shift/su_max          0.001499
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
 Chebychev polynomial with   3 parameters (Carruthers & Watkin, 1979)
 1.59 0.554 1.16
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0395
_reflns_limit_h_max              8
_reflns_limit_h_min              -8
_reflns_limit_k_max              14
_reflns_limit_k_min              0
_reflns_limit_l_max              16
_reflns_limit_l_min              0
_reflns_number_observed          1953
_reflns_number_total             2238
_reflns_observed_criterion       >3.00\s(I)
_cod_data_source_file            a908619f.txt
_cod_data_source_block           CRYSTALS_cif
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic ' changed to 'monoclinic'
according to '/home/adriana/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 1555 2011-01-17 13:19:09Z saulius 

The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1569 2011-02-09 13:29:24Z adriana 
;
_cod_original_cell_volume        1107.0(5)
_cod_original_sg_symbol_H-M      'P 1 21/n 1 '
_cod_database_code               7009106
_publ_section_figure_synopsis
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?
;