Crystal structure and photoluminescent properties of bis(4'-chloro-2,2':6',2''-terpyridyl)cobalt(II) dichloride tetrahydrate
Thippeswamy, B.; Suchetan, P. A.; Mahadevan, K. M.; Nagabhushana, H.; Vijayakumar, G. R.; Acta Crystallographica Section E 76 (2020) 496–499; doi:10.1107/S205698902000287X

data_2243307
_publ_section_title
;
 Crystal structure and photoluminescent properties of
 bis(4'-chloro-2,2':6',2''-terpyridyl)cobalt(II) dichloride tetrahydrate
;
_journal_coeditor_code           HB7878
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              496
_journal_page_last               499
_journal_paper_doi               10.1107/S205698902000287X
_journal_volume                  76
_journal_year                    2020
_chemical_formula_iupac          '[Co (C15 H10 Cl1 N3)2] Cl2, 4H2 O1'
_chemical_formula_moiety         'C30 H20 Cl2 Co N6 2+, 2(Cl -), 4(H2 O1)'
_chemical_formula_sum            'C30 H28 Cl4 Co N6 O4'
_chemical_formula_weight         737.31
_chemical_name_systematic
;
Bis(4'-chloro-2,2':6',2''-terpyridyl)cobalt(II) dichloride tetrahydrate
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           88
_space_group_name_Hall           '-I 4ad'
_space_group_name_H-M_alt        'I 41/a :2'
_symmetry_space_group_name_Hall  '-I 4ad'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_method           SHELXL-2016/4
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.2846(7)
_cell_length_b                   9.2846(7)
_cell_length_c                   38.069(4)
_cell_measurement_reflns_used    143
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.4
_cell_measurement_theta_min      2.1
_cell_volume                     3281.7(5)
_computing_cell_refinement
;
SAINT-Plus (Bruker, 2009)
;
_computing_data_collection
;
APEX2 (Bruker, 2009)
;
_computing_data_reduction
;
SAINT-Plus (Bruker, 2009)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>,  2020)
;
_computing_publication_material
;
<i>SHELXL2016/4</i> (Sheldrick, 2015b)
;
_computing_structure_refinement
;
<i>SHELXL2016/4</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT2016/4</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEXII CCD area'
_diffrn_measurement_method       'phi and \f scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0311
_diffrn_reflns_av_unetI/netI     0.0231
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       50
_diffrn_reflns_limit_l_min       -50
_diffrn_reflns_number            12778
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.377
_diffrn_reflns_theta_min         2.140
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.894
_exptl_absorpt_correction_T_max  0.765
_exptl_absorpt_correction_T_min  0.739
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2009)
;
_exptl_crystal_colour            Brown
_exptl_crystal_density_diffrn    1.492
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1508
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.350
_exptl_crystal_size_min          0.300
_refine_diff_density_max         0.685
_refine_diff_density_min         -0.409
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     112
_refine_ls_number_reflns         2054
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0604
_refine_ls_R_factor_gt           0.0438
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0659P)^2^+2.6119P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1180
_refine_ls_wR_factor_ref         0.1274
_reflns_number_gt                1628
_reflns_number_total             2054
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb7878sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        3281.7(6)
_cod_original_sg_symbol_H-M      'I 41/a'
_cod_database_code               2243307
_cod_database_fobs_code          2243307
_shelx_estimated_absorpt_t_min   0.745
_shelx_estimated_absorpt_t_max   0.775
_shelx_hkl_checksum              24729
_shelx_res_checksum              99532