Structures, Magnetic Properties, and Photoluminescence of Dicarboxylate Coordination Polymers of Mn, Co, Ni, Cu HavingN-(4-Pyridylmethyl)-1,8-naphthalimide
Nath, Jayanta K.; Mondal, Abhishake; Powell, Annie K.; Baruah, Jubaraj B.; Crystal Growth & Design 14 (2014) 4735–; doi:10.1021/cg500882z

data_4511855
_publ_section_title
;
 Structures, Magnetic Properties, and Photoluminescence of Dicarboxylate
 Coordination Polymers of Mn, Co, Ni, Cu
 HavingN-(4-Pyridylmethyl)-1,8-naphthalimide
;
_journal_issue                   9
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              4735
_journal_paper_doi               10.1021/cg500882z
_journal_volume                  14
_journal_year                    2014
_chemical_formula_sum            'C126 H101 Cu3 N12 O27'
_chemical_formula_weight         2405.85
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_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                65.116(3)
_cell_angle_beta                 83.339(3)
_cell_angle_gamma                69.993(3)
_cell_formula_units_Z            2
_cell_length_a                   17.0180(5)
_cell_length_b                   17.8705(7)
_cell_length_c                   20.8120(7)
_cell_measurement_temperature    296(2)
_cell_volume                     5392.3(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0606
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            47361
_diffrn_reflns_theta_full        28.77
_diffrn_reflns_theta_max         28.77
_diffrn_reflns_theta_min         2.96
_exptl_absorpt_coefficient_mu    0.674
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.479
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             2476
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.876
_refine_diff_density_min         -0.735
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1514
_refine_ls_number_reflns         28001
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.1032
_refine_ls_R_factor_gt           0.0640
_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^)+(0.0694P)^2^+3.9965P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1565
_refine_ls_wR_factor_ref         0.1847
_reflns_number_gt                25971
_reflns_number_total             28001
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            cg500882z_si_008.cif
_cod_data_source_block           Complex7
_cod_depositor_comments
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The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/home/saulius/struct/COD-crude-data--automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 4511850--4511856.cif.
;
_cod_original_cell_volume        5392.3(3)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4511855