A new Ca3MgSi2O8 compound and some of its thermodynamic properties
Bao, Xinjian; Zhang, Yanyao; Zhang, Zhigang; Zhang, Lifei; Liu, Xiaoyang; Dong, Jianjun; Liu, Xi; Journal of Solid State Chemistry 255 (2017) 145–149; doi:10.1016/j.jssc.2017.08.005

data_1560348
_publ_section_title
;
 A new Ca3MgSi2O8 compound and some of its thermodynamic properties
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              145
_journal_page_last               149
_journal_paper_doi               10.1016/j.jssc.2017.08.005
_journal_volume                  255
_journal_year                    2017
_chemical_formula_sum            'Ca3 Mg O8 Si2'
_chemical_formula_weight         328.73
_chemical_name_common            merwinite
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 92.072(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.344(4)
_cell_length_b                   5.308(3)
_cell_length_c                   13.290(6)
_cell_measurement_reflns_used    1881
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.32
_cell_measurement_theta_min      3.07
_cell_volume                     658.7(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker Smart Apex II Quazar CCD'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0629
_diffrn_reflns_av_sigmaI/netI    0.0577
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            1762
_diffrn_reflns_theta_full        26.32
_diffrn_reflns_theta_max         26.32
_diffrn_reflns_theta_min         3.07
_exptl_absorpt_coefficient_mu    2.985
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5889
_exptl_absorpt_correction_type   multi-scans
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    3.315
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             656
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.187
_refine_diff_density_min         -1.014
_refine_diff_density_rms         0.184
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     66
_refine_ls_number_reflns         671
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0709
_refine_ls_R_factor_gt           0.0527
_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^)+(0.0714P)^2^+5.0146P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1310
_refine_ls_wR_factor_ref         0.1412
_reflns_number_gt                518
_reflns_number_total             671
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2c.cif
_cod_data_source_block           merwinite
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               1560348