Single crystal growth and structure of La4Cu3MoO12
Enterkin, James A.; Maggard, Paul A.; Ishiwata, Shintaro; Marks, Laurence D.; Poeppelmeier, Kenneth R.; Azuma, Masaki; Takano, Mikio; Journal of Solid State Chemistry 183 (2010) 551–556; doi:10.1016/j.jssc.2009.11.019

data_1563687
_publ_section_title
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 Single crystal growth and structure of La4Cu3MoO12
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_journal_issue                   3
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              551
_journal_page_last               556
_journal_paper_doi               10.1016/j.jssc.2009.11.019
_journal_volume                  183
_journal_year                    2010
_chemical_formula_sum            'Cu3 La4 Mo O12'
_chemical_formula_weight         1034.20
_space_group_IT_number           6
_space_group_name_Hall           'P -2y'
_space_group_name_H-M_alt        'P 1 m 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 m 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.0160(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   6.8560(6)
_cell_length_b                   10.9802(10)
_cell_length_c                   7.9147(7)
_cell_measurement_temperature    153(2)
_cell_volume                     595.82(9)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.948
_diffrn_measured_fraction_theta_max 0.948
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0668
_diffrn_reflns_av_sigmaI/netI    0.0423
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            5456
_diffrn_reflns_theta_full        28.67
_diffrn_reflns_theta_max         28.67
_diffrn_reflns_theta_min         1.85
_exptl_absorpt_coefficient_mu    20.318
_exptl_absorpt_correction_T_max  0.4984
_exptl_absorpt_correction_T_min  0.1241
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    5.765
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             906
_exptl_crystal_size_max          0.118
_exptl_crystal_size_mid          0.116
_exptl_crystal_size_min          0.034
_refine_diff_density_max         5.002
_refine_diff_density_min         -3.499
_refine_diff_density_rms         0.706
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.45(5)
_refine_ls_extinction_coef       0.0039(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_matrix_type           full
_refine_ls_number_parameters     152
_refine_ls_number_reflns         2865
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.106
_refine_ls_R_factor_all          0.0514
_refine_ls_R_factor_gt           0.0448
_refine_ls_shift/su_max          1.073
_refine_ls_shift/su_mean         0.013
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1017P)^2^+3.4860P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1424
_refine_ls_wR_factor_ref         0.1583
_reflns_number_gt                2466
_reflns_number_total             2865
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2010-183-551.cif
_cod_data_source_block           2
_cod_depositor_comments
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The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the built-in table derived from the
CIF Core dictionary named 'cif_core.dic' version 2.4.5 last updated
on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 8369 2020-08-20 11:38:08Z andrius 
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_cod_original_sg_symbol_H-M      Pm
_cod_database_code               1563687