Modulation of the Nuclearity of Molecular Mg(II)-Phosphates: Solid-State Structural Change Involving Coordinating Solvents
Santra, Biswajit; Narayanan, Suriya; Kalita, Pankaj; Kumar, Vierandra; Mandal, Debdeep; Gupta, Vivek; Zimmer, Michael; Huch, Volker; Chandrasekhar, Vadapalli; Scheschkewitz, David; Schulzke, Carola; Jana, Anukul; Dalton Transactions  (2019) –; doi:10.1039/C9DT00687G

data_7700001
_publ_section_title
;
 Modulation of the Nuclearity of Molecular Mg(II)-Phosphates: Solid-State
 Structural Change Involving Coordinating Solvents
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/C9DT00687G
_journal_year                    2019
_chemical_formula_moiety         'C78 H91 Mg2 N2 O16 P2,2(H2 O)'
_chemical_formula_sum            'C78 H95 Mg2 N2 O18 P2'
_chemical_formula_weight         1459.11
_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'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2019-04-29 deposited with the CCDC.    2019-05-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.52(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   31.610(6)
_cell_length_b                   10.344(2)
_cell_length_c                   23.225(5)
_cell_measurement_reflns_used    13681
_cell_measurement_temperature    119(2)
_cell_measurement_theta_max      27.8860
_cell_measurement_theta_min      2.8670
_cell_volume                     7591(3)
_computing_cell_refinement       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL 2018 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018 (Sheldrick, 2015)'
_diffrn_ambient_temperature      119(2)
_diffrn_measured_fraction_theta_full 0.911
_diffrn_measured_fraction_theta_max 0.914
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0058
_diffrn_reflns_av_unetI/netI     0.0372
_diffrn_reflns_Laue_measured_fraction_full 0.911
_diffrn_reflns_Laue_measured_fraction_max 0.914
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            26413
_diffrn_reflns_point_group_measured_fraction_full 0.911
_diffrn_reflns_point_group_measured_fraction_max 0.914
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.499
_diffrn_reflns_theta_min         2.880
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.144
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.277
_exptl_crystal_description       trapezoid
_exptl_crystal_F_000             3100
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.828
_refine_diff_density_min         -1.149
_refine_diff_density_rms         0.122
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.214
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1024
_refine_ls_number_reflns         12928
_refine_ls_number_restraints     99
_refine_ls_restrained_S_all      1.209
_refine_ls_R_factor_all          0.1680
_refine_ls_R_factor_gt           0.1476
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1068P)^2^+70.8530P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3547
_refine_ls_wR_factor_ref         0.3680
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10501
_reflns_number_total             12928
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt00687g2.cif
_cod_data_source_block           aj0116
_cod_database_code               7700001
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.918
_shelx_estimated_absorpt_t_max   0.971
_shelx_res_checksum              47488