Solvent-free synthesis of new inorganic-organic hybrid solids with finely tuned manganese oxalate structures.
Luan, Lindong; Li, Jing; Yin, Changzhen; Lin, Zhien; Huang, Hui; Dalton transactions (Cambridge, England : 2003) 44 (2015) 5974–5977; doi:10.1039/c5dt00431d

data_7034215
_publ_section_title
;
 Solvent-free synthesis of new inorganic-organic hybrid solids with finely
 tuned manganese oxalate structures.
;
_journal_issue                   13
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5974
_journal_page_last               5977
_journal_paper_doi               10.1039/c5dt00431d
_journal_volume                  44
_journal_year                    2015
_chemical_formula_sum            'C7 H13 Mn2 N2 O12 P'
_chemical_formula_weight         458.04
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-01-29 deposited with the CCDC.
2015-02-26 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 93.837(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   15.8041(3)
_cell_length_b                   16.2451(3)
_cell_length_c                   11.5352(2)
_cell_measurement_reflns_used    7501
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      72.6160
_cell_measurement_theta_min      3.8440
_cell_volume                     2954.90(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'New Gemini, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0398
_diffrn_reflns_av_sigmaI/netI    0.0334
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            18797
_diffrn_reflns_theta_full        67.07
_diffrn_reflns_theta_max         67.07
_diffrn_reflns_theta_min         4.71
_exptl_absorpt_coefficient_mu    15.625
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.56804
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.059
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             1840
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.646
_refine_diff_density_min         -0.606
_refine_diff_density_rms         0.113
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     441
_refine_ls_number_reflns         5270
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0493
_refine_ls_R_factor_gt           0.0437
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0773P)^2^+1.1087P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1157
_refine_ls_wR_factor_ref         0.1202
_reflns_number_gt                4648
_reflns_number_total             5270
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5dt00431d2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7034215--7034217.cif.'
_cod_original_cell_volume        2954.92(9)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7034215