Environmental control of solution speciation in cobalt(ii) 2,2':6',2''-terpyridine complexes: anion and solvent dependence.
Constable, Edwin C.; Harris, Kate; Housecroft, Catherine E.; Neuburger, Markus; Zampese, Jennifer A.; Dalton transactions (Cambridge, England : 2003) 40 (2011) 11441–11450; doi:10.1039/c1dt10757g

data_7017007
_publ_section_title
;
 Environmental control of solution speciation in cobalt(ii)
 2,2':6',2''-terpyridine complexes: anion and solvent dependence.
;
_journal_issue                   43
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11441
_journal_page_last               11450
_journal_paper_doi               10.1039/c1dt10757g
_journal_volume                  40
_journal_year                    2011
_chemical_formula_moiety         'C16 H13 Cl2 Co1 N3 O1'
_chemical_formula_sum            'C16 H13 Cl2 Co N3 O'
_chemical_formula_weight         393.14
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             11-01-25
_audit_creation_method           CRYSTALS_ver_14.09
_cell_angle_alpha                90
_cell_angle_beta                 92.4040(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   19.5517(6)
_cell_length_b                   8.9285(3)
_cell_length_c                   17.7411(5)
_cell_measurement_reflns_used    9357
_cell_measurement_temperature    123
_cell_measurement_theta_max      36
_cell_measurement_theta_min      3
_cell_volume                     3094.29(17)
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'Apex2 (Bruker AXS, 2006)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      123
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Bruker Kappa Apex2'
_diffrn_measurement_method       '\f & \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.030
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            108956
_diffrn_reflns_theta_full        36.366
_diffrn_reflns_theta_max         36.366
_diffrn_reflns_theta_min         2.085
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.461
_exptl_absorpt_correction_T_max  0.74
_exptl_absorpt_correction_T_min  0.73
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.688
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1592
_exptl_crystal_size_max          0.480
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.210
_refine_diff_density_max         0.52
_refine_diff_density_min         -0.29
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0497
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     415
_refine_ls_number_reflns         12163
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0265
_refine_ls_R_factor_gt           0.0228
_refine_ls_shift/su_max          0.0044519
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982)
[weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)]
where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax
Method = Robust Weighting (Prince, 1982)
W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^
A~i~ are:
0.108 0.844E-01 0.355E-01
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0357
_refine_ls_wR_factor_gt          0.0232
_refine_ls_wR_factor_ref         0.0213
_reflns_limit_h_max              32
_reflns_limit_h_min              -32
_reflns_limit_k_max              14
_reflns_limit_k_min              0
_reflns_limit_l_max              29
_reflns_limit_l_min              0
_reflns_number_gt                13802
_reflns_number_total             15003
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   1.10
_oxford_diffrn_Wilson_scale      110.73
_oxford_refine_ls_r_factor_ref   0.0200
_oxford_refine_ls_scale          0.09571(4)
_oxford_reflns_number_all        14980
_oxford_reflns_threshold_expression_ref I>3.0\s(I)
_oxford_structure_analysis_title 'kh382_123k_0ma in P2(1)/c'
_cod_data_source_file            c1dt10757g.txt
_cod_data_source_block           KH382
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_original_sg_symbol_H-M      'P 21/c '
_cod_original_formula_sum        'C16 H13 Cl2 Co1 N3 O1'
_cod_database_code               7017007