Polymorphism and photoluminescence in a naphthalene-based ligand, and its supramolecular structures through second-sphere coordination with the [CoCl4]2− anion
Li, Lei; Fu, Yan-Qing; Guo, Fang; Gao, Ji; Tong, Jian; Zhou, Zhong-Fu; RSC Advances 3 (2013) 11594–; doi:10.1039/c3ra22748k

data_7238900
_publ_section_title
;
 Polymorphism and photoluminescence in a naphthalene-based ligand, and its
 supramolecular structures through second-sphere coordination with the
 [CoCl4]2&#x2212; anion
;
_journal_issue                   29
_journal_name_full               'RSC Advances'
_journal_page_first              11594
_journal_paper_doi               10.1039/c3ra22748k
_journal_volume                  3
_journal_year                    2013
_chemical_formula_sum            'C40 H42 Cl4 Co N2 O'
_chemical_formula_weight         767.49
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                72.510(16)
_cell_angle_beta                 89.220(18)
_cell_angle_gamma                64.483(10)
_cell_formula_units_Z            2
_cell_length_a                   11.477(3)
_cell_length_b                   11.962(2)
_cell_length_c                   15.832(4)
_cell_measurement_temperature    273(2)
_cell_volume                     1853.8(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      273
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0425
_diffrn_reflns_av_sigmaI/netI    0.0606
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            23992
_diffrn_reflns_theta_full        27.85
_diffrn_reflns_theta_max         27.85
_diffrn_reflns_theta_min         1.36
_exptl_absorpt_coefficient_mu    0.785
_exptl_absorpt_correction_T_max  0.8351
_exptl_absorpt_correction_T_min  0.7514
_exptl_crystal_density_diffrn    1.375
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             798
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.24
_refine_diff_density_max         2.028
_refine_diff_density_min         -1.358
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     577
_refine_ls_number_reflns         8781
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.0545
_refine_ls_R_factor_gt           0.0434
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0746P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1272
_refine_ls_wR_factor_ref         0.1344
_reflns_number_gt                6334
_reflns_number_total             8781
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ra22748k.txt
_cod_data_source_block           5
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7238900