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_4511853
_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            'C42 H40 Co N4 O12'
_chemical_formula_weight         851.72
_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                107.552(9)
_cell_angle_beta                 100.654(7)
_cell_angle_gamma                97.990(7)
_cell_formula_units_Z            1
_cell_length_a                   5.5869(4)
_cell_length_b                   12.0319(13)
_cell_length_c                   14.5280(15)
_cell_measurement_reflns_used    2668
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.6303
_cell_measurement_theta_min      2.9565
_cell_volume                     895.09(16)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0408
_diffrn_reflns_av_sigmaI/netI    0.0640
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            5661
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         25.24
_diffrn_reflns_theta_min         2.96
_exptl_absorpt_coefficient_mu    0.557
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Pink
_exptl_crystal_density_diffrn    1.573
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             439
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.342
_refine_diff_density_min         -0.546
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     276
_refine_ls_number_reflns         3231
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0670
_refine_ls_R_factor_gt           0.0561
_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^)+(0.0100P)^2^+2.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1147
_refine_ls_wR_factor_ref         0.1209
_reflns_number_gt                2751
_reflns_number_total             3231
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg500882z_si_004.cif
_cod_data_source_block           Complex3
_cod_depositor_comments
;
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        895.09(15)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4511853