Assembly of three Nd(iii) 2,6-naphthalenedicarboxylates (ndc2−) 3D coordination polymers based on various secondary building units (SBUs): structural diversity and gas sorption properties
Wang, Chih-Chieh; Yeh, Chang-Tsung; Ke, Szu-Yu; Cheng, Yi-Ting; Yang, Ching-Chun; Lee, Gene-Hsiang; Chang, Chung-Kai; Sheu, Hwo-Shuenn; RSC Advances 5 (2015) 92378–; doi:10.1039/C5RA10799G

data_7235936
_publ_section_title
;
 Assembly of three Nd(iii) 2,6-naphthalenedicarboxylates (ndc2&#x2212;) 3D
 coordination polymers based on various secondary building units (SBUs):
 structural diversity and gas sorption properties
;
_journal_issue                   112
_journal_name_full               'RSC Advances'
_journal_page_first              92378
_journal_paper_doi               10.1039/C5RA10799G
_journal_volume                  5
_journal_year                    2015
_chemical_formula_sum            'C27 H34 N3 Nd O11'
_chemical_formula_weight         720.81
_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
_audit_update_record
;
2013-10-21 deposited with the CCDC.
2015-10-12 downloaded from the CCDC.
;
_cell_angle_alpha                102.535(2)
_cell_angle_beta                 98.857(2)
_cell_angle_gamma                107.293(2)
_cell_formula_units_Z            2
_cell_length_a                   11.9577(13)
_cell_length_b                   12.2216(13)
_cell_length_c                   13.5034(14)
_cell_measurement_reflns_used    3944
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      22.56
_cell_measurement_theta_min      2.67
_cell_volume                     1788.1(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'BRUKER APEXCCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0552
_diffrn_reflns_av_sigmaI/netI    0.0605
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            18864
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.59
_exptl_absorpt_coefficient_mu    1.504
_exptl_absorpt_correction_T_max  0.8401
_exptl_absorpt_correction_T_min  0.7049
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            light-pink
_exptl_crystal_density_diffrn    1.339
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             730
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.12
_refine_diff_density_max         3.593
_refine_diff_density_min         -2.375
_refine_diff_density_rms         0.266
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.172
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         6283
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.175
_refine_ls_R_factor_all          0.0993
_refine_ls_R_factor_gt           0.0895
_refine_ls_shift/su_max          0.017
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1297P)^2^+20.3094P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2430
_refine_ls_wR_factor_ref         0.2493
_reflns_number_gt                5510
_reflns_number_total             6283
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ra10799g2.cif
_cod_data_source_block           ic13046
_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.

data item '_exptl_crystal_density_meas' value 'not_measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        1788.0(3)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7235936