#------------------------------------------------------------------------------
#$Date: 2024-09-06 04:46:37 +0300 (Fri, 06 Sep 2024) $
#$Revision: 294614 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/33/7063378.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7063378
loop_
_publ_author_name
'Marazani, Linia Gedi'
'Gumbo, Maureen'
'Moyo, Lendly'
'Makhubela, Banothile C. E.'
'Mehlana, Gift'
_publ_section_title
;
 Synthesis and characterisation of neodymium-based MOFs for application in
 carbon dioxide reduction to syngas
;
_journal_issue                   34
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              15025
_journal_page_last               15035
_journal_paper_doi               10.1039/D4NJ01420K
_journal_volume                  48
_journal_year                    2024
_chemical_formula_sum            'C36 H22 N6 Nd2 O15'
_chemical_formula_weight         1067.07
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2024-07-08 deposited with the CCDC.	2024-07-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.528(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   26.3857(12)
_cell_length_b                   14.0955(7)
_cell_length_c                   16.9025(8)
_cell_measurement_reflns_used    241812
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      60.90
_cell_measurement_theta_min      4.666
_cell_volume                     6216.9(5)
_computing_data_collection       'Bruker SAINT'
_computing_molecular_graphics    XSEED
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker KAPPA APEX II DUO'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0527
_diffrn_reflns_av_unetI/netI     0.0288
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            212116
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.622
_diffrn_reflns_theta_min         1.890
_exptl_absorpt_coefficient_mu    1.701
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.140
_exptl_crystal_description       'STAR LIKE'
_exptl_crystal_F_000             2080
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.090
_refine_diff_density_max         5.162
_refine_diff_density_min         -2.740
_refine_diff_density_rms         0.159
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.149
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     532
_refine_ls_number_reflns         19050
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.149
_refine_ls_R_factor_all          0.0880
_refine_ls_R_factor_gt           0.0737
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0260P)²+61.8534P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1589
_refine_ls_wR_factor_ref         0.1648
_reflns_Friedel_coverage         0.000
_reflns_number_gt                15969
_reflns_number_total             19050
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4nj01420k2.cif
_cod_data_source_block           JMS_10
_cod_depositor_comments
'Adding full bibliography for 7063377--7063378.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7063378
_shelx_shelxl_version_number     2016/6
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.822
_shelx_estimated_absorpt_t_max   0.862
