Changes in magnetic order through two consecutive dehydration steps of metal-phosphonate diamond chains
Su, Yan-Hui; Jia, Jia-Ge; Huang, Xin-Da; Feng, Jian-Shen; Bao, Song-Song; Ren, Min; Kurmoo, Mohamedally; Zheng, Li-Min; RSC Advances 9 (2019) 31911–; doi:10.1039/C9RA05722F

data_7234446
_publ_section_title
;
 Changes in magnetic order through two consecutive dehydration steps of
 metal-phosphonate diamond chains
;
_journal_issue                   55
_journal_name_full               'RSC Advances'
_journal_page_first              31911
_journal_paper_doi               10.1039/C9RA05722F
_journal_volume                  9
_journal_year                    2019
_chemical_formula_moiety         'C12 H36 N2 Ni3 O20 P4, 4(H2 O)'
_chemical_formula_sum            'C12 H44 N2 Ni3 O24 P4'
_chemical_formula_weight         900.50
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_block_doi                 10.5517/ccdc.csd.cc22gnz6
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2019-06-05 deposited with the CCDC.    2019-09-30 downloaded from the CCDC.
;
_cell_angle_alpha                114.954(5)
_cell_angle_beta                 97.790(5)
_cell_angle_gamma                90.883(6)
_cell_formula_units_Z            1
_cell_length_a                   9.056(3)
_cell_length_b                   9.430(3)
_cell_length_c                   9.605(3)
_cell_measurement_reflns_used    695
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.94
_cell_measurement_theta_min      2.37
_cell_volume                     734.4(4)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Bruker APEX II'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0254
_diffrn_reflns_av_unetI/netI     0.0845
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            7996
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.997
_diffrn_reflns_theta_min         2.277
_exptl_absorpt_coefficient_mu    2.224
_exptl_absorpt_correction_T_max  0.845
_exptl_absorpt_correction_T_min  0.770
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS(Bruker, 2000)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    2.036
_exptl_crystal_description       block
_exptl_crystal_F_000             466
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.856
_refine_diff_density_min         -0.694
_refine_diff_density_rms         0.140
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     205
_refine_ls_number_reflns         2819
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.0767
_refine_ls_R_factor_gt           0.0561
_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^)+(0.0530P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1141
_refine_ls_wR_factor_ref         0.1226
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2134
_reflns_number_total             2819
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9ra05722f2.cif
_cod_data_source_block           Ni-1
_cod_database_code               7234446
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.776
_shelx_estimated_absorpt_t_max   0.842
_shelx_res_checksum              8333