{4,4'-Bis[<i>p</i>-(diethylamino)-α-styryl]-2,2'-bipyridine}tricarbonylchlororhenium(I)
Gerlits, O. O.; Coppens, P.; Acta Crystallographica Section E 57 (2001) m164–m166; doi:10.1107/S1600536801004573

data_2200135
_publ_section_title
{4,4'-Bis[<i>p</i>-(diethylamino)-\a-styryl]-2,2'-bipyridine}tricarbonylchlororhenium(I)
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m164
_journal_page_last               m166
_journal_paper_doi               10.1107/S1600536801004573
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          '[Re Cl (C34 H38 N4) (C O)3]'
_chemical_formula_moiety         'C37 H38 Cl N4 O3 Re'
_chemical_formula_sum            'C37 H38 Cl N4 O3 Re'
_chemical_formula_weight         808.36
_chemical_name_common            '[(DEAS-bpy)Re(CO)3CL]'
_chemical_name_systematic
;
 {4,4'-Bis[p-(diethylamino)-alfa-styryl]-2,2'
-bipyridine}chlorotricarbonylrhenium(I)
;
_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'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 91.899(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.4908(5)
_cell_length_b                   23.1755(5)
_cell_length_c                   9.6971(5)
_cell_measurement_reflns_used    846
_cell_measurement_temperature    90.00(10)
_cell_measurement_theta_max      30
_cell_measurement_theta_min      2
_cell_volume                     3254.8(2)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SHELXTL (Sheldrick, 1997)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    SHELXTL
_diffrn_ambient_temperature      90.00(10)
_diffrn_measured_fraction_theta_full .892
_diffrn_measured_fraction_theta_max .892
_diffrn_measurement_device_type  'CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0581
_diffrn_reflns_av_sigmaI/netI    .0490
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            36470
_diffrn_reflns_theta_full        32.51
_diffrn_reflns_theta_max         32.51
_diffrn_reflns_theta_min         1.41
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.859
_exptl_absorpt_correction_T_max  .6989
_exptl_absorpt_correction_T_min  .3906
_exptl_absorpt_correction_type   '(SADABS; Bruker, 1998)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.650
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1616
_exptl_crystal_size_max          .3
_exptl_crystal_size_mid          .2
_exptl_crystal_size_min          .1
_refine_diff_density_max         1.749
_refine_diff_density_min         -1.718
_refine_ls_extinction_coef       .00096(8)
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   .972
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     420
_refine_ls_number_reflns         10508
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      .972
_refine_ls_R_factor_all          .0421
_refine_ls_R_factor_gt           .0277
_refine_ls_shift/su_max          .006
_refine_ls_shift/su_mean         <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0323P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .0654
_reflns_number_gt                8209
_reflns_number_total             10508
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cf6052.cif
_cod_data_source_block           reco3cl
_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:

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

'_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               2200135