The structural pathways of (dipicolylamine)dinitratocopper(II): an example of the uncommon see-saw stereochemistry
Palaniandavar, Mallayan; Mahadevan, Sethuraman; Köckerling, Martin; Henkel, Gerald; Journal of the Chemical Society, Dalton Transactions  (2000) 1151–; doi:10.1039/a908185b

data_7009031
_publ_section_title
;
 The structural pathways of (dipicolylamine)dinitratocopper(II): an
 example of the uncommon see-saw stereochemistry
;
_journal_issue                   7
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              1151
_journal_paper_doi               10.1039/a908185b
_journal_year                    2000
_chemical_formula_moiety         'C12 H13 Cu  N5 O6'
_chemical_formula_sum            'C12 H13 Cu N5 O6'
_chemical_formula_weight         386.810
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             may-15-1999
_audit_creation_method           'ct.exe (M. K\"ockerling, 1996)'
_cell_angle_alpha                90
_cell_angle_beta                 103.18(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   14.852(3)
_cell_length_b                   8.050(2)
_cell_length_c                   25.395(5)
_cell_measurement_reflns_used    41
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      20.0
_cell_measurement_theta_min      3.1
_cell_volume                     2956.2(12)
_computing_data_collection       'Siemens XSCANS 2.1'
_computing_structure_refinement  'Siemens SHELXTL'
_computing_structure_solution    'Siemens SHELXTL'
_diffrn_measurement_device_type  'Siemens P4-diffractometer'
_diffrn_measurement_method       \w-scans
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0487
_diffrn_reflns_limit_h_max       1
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            4089
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         2.82
_exptl_absorpt_coefficient_mu    1.52
_exptl_absorpt_correction_T_max  0.806
_exptl_absorpt_correction_T_min  0.768
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            'dark blue'
_exptl_crystal_density_diffrn    1.738
_exptl_crystal_description       'dark blue block'
_exptl_crystal_F_000             1576
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.43
_exptl_crystal_size_min          0.40
_refine_diff_density_max         1.15
_refine_diff_density_min         -1.1
_refine_ls_extinction_coef       0.00002(4)
_refine_ls_extinction_expression 'Siemens ShelxlTL'
_refine_ls_extinction_method     'Siemens SHELXTL'
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     222
_refine_ls_number_reflns         2278
_refine_ls_R_factor_obs          0.0573
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w=1/[\s^2^(Fo)+(0.02 Fo)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0613
_reflns_number_gt                2335
_reflns_number_total             3195
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            a908185b.txt
_cod_data_source_block           Cu-dipica-NO3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w=1/[\s^2^(Fo)+(0.02
Fo)^2^]' 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^(Fo)+(0.02 Fo)^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2956(1)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C12 H13 Cu  N5 O6'
_cod_database_code               7009031
_refine_ls_number_parameter      221