Alkaline earth-organic frameworks with amino derivatives of 2,6-naphthalene dicarboxylates: structural studies and fluorescence properties.
Diamantis, Stavros A.; Hatzidimitriou, Antonios; Plessas, Alexios K.; Pournara, Anastasia; Manos, Manolis J.; Papaefstathiou, Giannis S.; Lazarides, Theodore; Dalton transactions (Cambridge, England : 2003) 49 (2020) 16736–16744; doi:10.1039/d0dt03325a

data_7705911
_publ_section_title
;
 Alkaline earth-organic frameworks with amino derivatives of
 2,6-naphthalene dicarboxylates: structural studies and fluorescence
 properties.
;
_journal_issue                   46
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              16736
_journal_page_last               16744
_journal_paper_doi               10.1039/d0dt03325a
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C69 H73 Ba5 Cl3 N15 O29'
_chemical_formula_sum            'C69 H73 Ba5 Cl3 N15 O29'
_chemical_formula_weight         2369.48
_space_group_IT_number           87
_space_group_name_Hall           '-I 4'
_space_group_name_H-M_alt        'I 4/m'
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   'I 4/m'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     other
_audit_update_record
;
2020-09-23 deposited with the CCDC.	2020-10-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   16.604(3)
_cell_length_b                   16.604(3)
_cell_length_c                   18.804(4)
_cell_measurement_reflns_used    336
_cell_measurement_temperature    130
_cell_measurement_theta_max      20
_cell_measurement_theta_min      10
_cell_volume                     5184.1(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    'Superflip (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      130
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.991
_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  0.038
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            14062
_diffrn_reflns_theta_full        25.207
_diffrn_reflns_theta_max         25.721
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_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.020
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_exptl_absorpt_process_details
; 
 Analytical Absorption (De Meulenaer & Tompa, 1965) 
;
_exptl_crystal_colour            brown
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_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2310
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.160
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_refine_diff_density_min         -0.64
_refine_ls_extinction_method     None
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     164
_refine_ls_number_reflns         1696
_refine_ls_number_restraints     20
_refine_ls_R_factor_all          0.0787
_refine_ls_R_factor_gt           0.0413
_refine_ls_shift/su_max          0.0008557
_refine_ls_shift/su_mean         0.0000270
_refine_ls_structure_factor_coef Fsqd
_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: 
 4.61 4.93 2.75 
;
_refine_ls_weighting_scheme      calc
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_refine_ls_wR_factor_gt          0.0787
_refine_ls_wR_factor_ref         0.0787
_reflns_limit_h_max              14
_reflns_limit_h_min              -13
_reflns_limit_k_max              20
_reflns_limit_k_min              0
_reflns_limit_l_max              22
_reflns_limit_l_min              0
_reflns_number_gt                1696
_reflns_number_total             2536
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   2.97
_oxford_diffrn_Wilson_scale      733.61
_oxford_refine_ls_r_factor_ref   0.0413
_oxford_refine_ls_scale          0.057093(12)
_oxford_reflns_number_all        2527
_oxford_reflns_threshold_expression_ref I>2.0\s(I)
_cod_data_source_file            d0dt03325a2.cif
_cod_data_source_block           I_CCDC7
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_atom_sites_solution_primary' value 'Other' was changed to
'other' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/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 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_cell_volume        5184(2)
_cod_original_sg_symbol_H-M      'I 4/m '
_cod_database_code               7705911