<i>catena</i>-Poly[[[<i>N</i>,<i>N</i>'-bis(salicylidene)propane-1,3-diaminato]cobalt(III)]-μ-azido] and <i>catena</i>-poly[[[<i>N</i>,<i>N</i>'-bis(salicylidene)propane-1,3-diaminato]cobalt(III)]-μ-thiocyanato]
You, Zhong-Lu; Acta Crystallographica Section C 61 (2005) m295–m297; doi:10.1107/S0108270105012497

data_2014915
_publ_section_title
;<i>catena</i>-Poly[[[<i>N</i>,<i>N</i>'-bis(salicylidene)propane-1,3-diaminato]cobalt(III)]-\m-azido]
 and
 <i>catena</i>-poly[[[<i>N</i>,<i>N</i>'-bis(salicylidene)propane-1,3-diaminato]cobalt(III)]-\m-thiocyanato]
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m295
_journal_page_last               m297
_journal_paper_doi               10.1107/S0108270105012497
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Co (C17 H16 N2) (N C S)]'
_chemical_formula_moiety         'C18 H16 Co N3 O2 S'
_chemical_formula_sum            'C18 H16 Co N3 O2 S'
_chemical_formula_weight         397.33
_chemical_name_common
;
catena-poly[[[N,N'-bis(salicylidene)propane-1,3-diaminato]cobalt(III)]-\m-
thiocyanato]
;
_chemical_name_systematic
;
catena-poly[[[2,2'-[1,3-
propanediylbis(nitrilomethylidyne)]diphenolato]cobalt(III)]-\m-thiocyanato]
;
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.566(7)
_cell_length_b                   11.679(7)
_cell_length_c                   11.515(7)
_cell_measurement_reflns_used    2121
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      21.84
_cell_measurement_theta_min      2.38
_cell_volume                     1689.9(17)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1998)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997b)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997a)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       \w
_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  0.0595
_diffrn_reflns_av_sigmaI/netI    0.0684
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            9030
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         26.50
_diffrn_reflns_theta_min         2.38
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.156
_exptl_absorpt_correction_T_max  0.7934
_exptl_absorpt_correction_T_min  0.7016
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.562
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             816
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.524
_refine_diff_density_min         -0.676
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   0.10(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     227
_refine_ls_number_reflns         3316
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0695
_refine_ls_R_factor_gt           0.0539
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0684P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1208
_refine_ls_wR_factor_ref         0.1286
_reflns_number_gt                2686
_reflns_number_total             3316
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sk1836.cif
_cod_data_source_block           II
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' 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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2014915
_cod_database_fobs_code          2014915