Cu~3~(bdmap)~4~Cl~2~(CH~3~OH), bdmap = 1,3-Bis(dimethylamino)-2-propanolato. A Clamp-Shaped Molecule
Wang, S.; Acta Crystallographica Section C 52 (1996) 41–43; doi:10.1107/S0108270195009462

data_2004370
_publ_section_title
;
 Cu~3~(bdmap)~4~Cl~2~(CH~3~OH), bdmap =
 1,3-Bis(dimethylamino)-2-propanolato. A Clamp-Shaped Molecule
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              41
_journal_page_last               43
_journal_paper_doi               10.1107/S0108270195009462
_journal_volume                  52
_journal_year                    1996
_chemical_formula_sum            'C29 H72 Cl2 Cu3 N8 O5'
_chemical_formula_weight         874.48
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_atom_type_scat_source           'Cromer & Waber (1974)'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.341(5)
_cell_length_b                   12.451(7)
_cell_length_c                   23.866(13)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    293
_cell_measurement_theta_max      30
_cell_measurement_theta_min      13
_cell_volume                     4262(4)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
; MSC/AFC Diffractometer Control Software (Molecular Structure
Corporation, 1988)
;
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1992)'
_computing_molecular_graphics    TEXSAN
_computing_publication_material  AMIPRO
_computing_structure_refinement  TEXSAN
_computing_structure_solution    TEXSAN
_diffrn_measurement_device       'Rigaku AFC-6S'
_diffrn_measurement_method       '\w/2\q scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3189
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        4.8
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.65
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.69
_exptl_absorpt_correction_type
'empirical, \y scan (TEXSAN; Molecular Structure Corporation, 1992)'
_exptl_crystal_colour            blue-green
_exptl_crystal_density_diffrn    1.363
_exptl_crystal_description       rectangular
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.62
_refine_diff_density_min         -0.71
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   2.42
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     217
_refine_ls_number_reflns         1562
_refine_ls_R_factor_obs          0.068
_refine_ls_shift/esd_max         0.00
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/\s^2^(F)
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.052
_reflns_number_observed          1562
_reflns_number_total             3189
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            cf1030.cif
_cod_data_source_block           cf1030a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value ' w=1/\s^2^(F)' was changed to
'calc'. New tag '_refine_ls_weighting_details' was created. The value
of the new tag was set to 'w=1/\s^2^(F)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        4262(2)
_cod_database_code               2004370