Heterometallic 3d‒4f {Co2Gd4} phosphonates: new members of the potential magnetic cooler family
Doroshenko, Iaroslav; Buchholz, Axel; Domincova Bergerova, Eva; Plass, Winfried; Pinkas, Jiri; New Journal of Chemistry 44 (2020) 513–521; doi:10.1039/C9NJ05071J

data_7059159
_publ_section_title
;
 Heterometallic 3d--4f {Co2Gd4} phosphonates: new members of the potential
 magnetic cooler family
;
_journal_issue                   2
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              513
_journal_page_last               521
_journal_paper_doi               10.1039/C9NJ05071J
_journal_volume                  44
_journal_year                    2020
_chemical_formula_sum            'C92 H118 Co2 Gd4 N10 Na2 O36 P6'
_chemical_formula_weight         2918.62
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-04-30 deposited with the CCDC.	2019-11-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.8430(14)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   23.3546(16)
_cell_length_b                   24.5506(17)
_cell_length_c                   24.1341(16)
_cell_measurement_reflns_used    27669
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1.2
_cell_volume                     13312.1(16)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector                 CCD
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device
;
AFC11 (Right): Eulerian 3 circle
;
_diffrn_measurement_device_type
;
Rigaku Saturn724+ (2x2 bin mode)
;
_diffrn_measurement_method       'profile data from \w-scans'
_diffrn_measurement_specimen_support Fiber
_diffrn_radiation_monochromator  Multilayer
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0255
_diffrn_reflns_av_unetI/netI     0.0387
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            37078
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.229
_diffrn_source                   'Rotating Anode'
_exptl_absorpt_coefficient_mu    2.356
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.648
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrystalClear-SM Expert 2.1 b32 (Rigaku, 2014)
;
_exptl_crystal_density_diffrn    1.456
_exptl_crystal_description       Prism
_exptl_crystal_F_000             5800
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.110
_refine_diff_density_max         2.876
_refine_diff_density_min         -2.169
_refine_diff_density_rms         0.183
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1421
_refine_ls_number_reflns         23375
_refine_ls_number_restraints     1956
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0954
_refine_ls_R_factor_gt           0.0807
_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/[\s^2^(Fo^2^)+(0.0600P)^2^+275.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1989
_refine_ls_wR_factor_ref         0.2043
_reflns_Friedel_coverage         0.000
_reflns_number_gt                18800
_reflns_number_total             23375
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9nj05071j2.cif
_cod_data_source_block           0522x_sq
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' 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 6909 2019-04-08 15:41:33Z antanas 

 Adding full bibliography for 7059159--7059161.cif.

 Adding full bibliography for 7059159--7059161.cif.
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7059159
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.676
_shelx_estimated_absorpt_t_max   0.782
_shelx_res_checksum              39259