Dichloro[5,8-dimethyl-1,12-di-2-pyrrolyl-2,5,8,11-tetraaza-1,11-dodecadiene-<i>N</i>^2^,<i>N</i>^5^,<i>N</i>^8^,<i>N</i>^11^]cadmium(II)
Castro, J.A.; Romero, J.; Garcia-Vazquez, J.A.; Macias, A.; Sousa, A.; Englert, U.; Acta Crystallographica Section C 50 (1994) 369–371; doi:10.1107/S0108270193007577

data_2009547
_publ_section_title
Dichloro[5,8-dimethyl-1,12-di-2-pyrrolyl-2,5,8,11-tetraaza-1,11-dodecadiene-<i>N</i>^2^,<i>N</i>^5^,<i>N</i>^8^,<i>N</i>^11^]cadmium(II)
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              369
_journal_page_last               371
_journal_paper_doi               10.1107/S0108270193007577
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C18 H28 Cd Cl2 N6'
_chemical_formula_weight         511.75
_space_group_crystal_system      orthorhombic
_space_group_IT_number           30
_space_group_name_Hall           'P 2 -2bc'
_space_group_name_H-M_alt        'P n c 2'
_atom_type_scat_source           'SDP (Frenz, 1985)'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   9.2228(8)
_cell_length_b                   11.7012(8)
_cell_length_c                   9.8752(9)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      58
_cell_measurement_theta_min      46
_cell_volume                     1065.71(15)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5406
_diffrn_reflns_av_R_equivalents  0.064
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            1775
_diffrn_reflns_theta_max         70
_diffrn_standards_decay_%        -1.5
_diffrn_standards_interval_time  90
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    10.918
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.46
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            Brown
_exptl_crystal_density_diffrn    1.588
_exptl_crystal_description       Prismatic
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.1
_refine_diff_density_min         -0.8
_refine_ls_extinction_coef       1.21E-6
_refine_ls_extinction_method     'Zachariasen (1963)'
_refine_ls_goodness_of_fit_obs   1.15
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     78
_refine_ls_number_reflns         764
_refine_ls_R_factor_obs          0.042
_refine_ls_shift/esd_max         0.011
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = [\s(F~o~)^2^]^-1^'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.049
_reflns_number_observed          764
_reflns_number_total             923
_reflns_observed_criterion       I>1.5\s(I)
_cod_data_source_file            li1057.cif
_cod_data_source_block           li1057_structure_1_of_1
_cod_depositor_comments
;
 Changing the space group from 'P 2' to 'P 2 -2bc' after consulting
 the original publication. All related space group information was
 changed accordingly.

 Antanas Vaitkus,
 2017-07-07

The following automatic conversions were performed:

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

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1065.7(3)
_cod_database_code               2009547