Syntheses and third-order NLO properties of ?6 complexes of N-ethylcarbazole with Cr(CO)3 and Cr(CO)2PPh3 moieties
Che, Yanchao; Tian, Xiaohui; Chen, Hui; Tang, Zhenyu; Lin, Jiaping; New Journal of Chemistry 30 (2006) 883–; doi:10.1039/b518346d

data_7054213
_publ_section_title
;
 Syntheses and third-order NLO properties of ?6 complexes of
 N-ethylcarbazole with Cr(CO)3 and Cr(CO)2PPh3 moieties
;
_journal_issue                   6
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              883
_journal_paper_doi               10.1039/b518346d
_journal_volume                  30
_journal_year                    2006
_chemical_formula_sum            'C35 H30 Cl2 Cr N O2 P'
_chemical_formula_weight         650.47
_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_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.880(2)
_cell_angle_beta                 90.925(2)
_cell_angle_gamma                101.742(2)
_cell_formula_units_Z            2
_cell_length_a                   10.0091(9)
_cell_length_b                   10.7369(10)
_cell_length_c                   14.6282(14)
_cell_measurement_reflns_used    3671
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      54.560
_cell_measurement_theta_min      4.729
_cell_volume                     1538.7(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0520
_diffrn_reflns_av_sigmaI/netI    0.0583
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            9054
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         1.39
_exptl_absorpt_coefficient_mu    0.631
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.76627
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.404
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             672
_exptl_crystal_size_max          0.486
_exptl_crystal_size_mid          0.432
_exptl_crystal_size_min          0.120
_refine_diff_density_max         1.948
_refine_diff_density_min         -1.079
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.112
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     375
_refine_ls_number_reflns         6528
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.114
_refine_ls_R_factor_all          0.0851
_refine_ls_R_factor_gt           0.0699
_refine_ls_shift/su_max          0.063
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1411P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2109
_refine_ls_wR_factor_ref         0.2249
_reflns_number_gt                4784
_reflns_number_total             6528
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b518346d.txt
_cod_data_source_block           Complex_4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7054213