Low temperature stopped-flow studies in inorganic chemistry
Markus Weitzer; Markus Schatz; Frank Hampel; Frank W. Heinemann; Siegfried Schindler; J. Chem. Soc., Dalton Trans.  (2002) 686–694; doi:10.1039/b107927c

data_7011124
_publ_section_title
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 Low temperature stopped-flow studies in inorganic chemistry
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_journal_issue                   5
_journal_name_full               'J. Chem. Soc., Dalton Trans.'
_journal_page_first              686
_journal_page_last               694
_journal_paper_doi               10.1039/b107927c
_journal_year                    2002
_chemical_formula_sum            'C18 H25 Cl Cu N5 O4'
_chemical_formula_weight         474.42
_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                70.2800(10)
_cell_angle_beta                 78.0720(10)
_cell_angle_gamma                85.0830(10)
_cell_formula_units_Z            2
_cell_length_a                   7.66920(10)
_cell_length_b                   11.1356(2)
_cell_length_c                   13.1908(2)
_cell_measurement_reflns_used    4342
_cell_measurement_temperature    173(2)
_cell_volume                     1037.39(3)
_computing_cell_refinement       DENZO
_computing_data_collection       Collect
_computing_data_reduction        DENZO
_computing_molecular_graphics    'SHELXTL NT 5.2'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Nonius KappaCCD'
_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  0.0174
_diffrn_reflns_av_sigmaI/netI    0.0338
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            8224
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         1.94
_exptl_absorpt_coefficient_mu    1.216
_exptl_absorpt_correction_T_max  0.7117
_exptl_absorpt_correction_T_min  0.6419
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.519
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blocks
_exptl_crystal_F_000             492
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.376
_refine_diff_density_min         -0.498
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    'free isotropic refined'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     362
_refine_ls_number_reflns         4737
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.0393
_refine_ls_R_factor_gt           0.0303
_refine_ls_shift/su_max          0.143
_refine_ls_shift/su_mean         0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0587P)^2^+0.0394P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0823
_refine_ls_wR_factor_ref         0.0924
_reflns_number_gt                4082
_reflns_number_total             4737
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b107927c.txt
_cod_data_source_block           ass04
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7011124