New mixed alkaline-earth nitridomolybdate(VI) nitride oxides with anion-ordered sub-structures.
Baker, Charles F.; Barker, Marten G.; Wilson, Claire; Gregory, Duncan H.; Dalton transactions (Cambridge, England : 2003)  (2004) 1298–1303; doi:10.1039/b316558b

data_7013938
_publ_section_title
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 New mixed alkaline-earth nitridomolybdate(VI) nitride oxides with
 anion-ordered sub-structures.
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_journal_issue                   9
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1298
_journal_page_last               1303
_journal_paper_doi               10.1039/b316558b
_journal_year                    2004
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'Ca35.91 Mo12 N56 O3 Sr15.09'
_chemical_formula_structural     'Ca35.91 Mo12 N56 O3 Sr15.09'
_chemical_formula_sum            'Ca35.91 Mo12 N56 O3 Sr15.09'
_chemical_formula_weight         4745.3
_chemical_name_common
'(Calcium, Strontium) Nitridomolybdate (VI) Nitride Oxide'
_chemical_name_systematic
;
(Calcium, Strontium) Nitridomolybdate (VI) Nitride Oxide
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location
ftp://ftp.iucr.org/cifdics/cif_core_2.1beta5.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.1beta5
_audit_creation_date             2002-12-06T17:29:03-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                102.792(5)
_cell_angle_beta                 95.658(5)
_cell_angle_gamma                109.839(5)
_cell_formula_units_Z            1
_cell_length_a                   10.633(5)
_cell_length_b                   12.503(5)
_cell_length_c                   16.080(5)
_cell_measurement_reflns_used    967
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.24
_cell_measurement_theta_min      3.12
_cell_measurement_wavelength     0.71073
_cell_volume                     1925.5(13)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'ATOMS 4.1 (Dowty, 1998)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.872
_diffrn_measured_fraction_theta_max 0.872
_diffrn_measurement_device_type  'Bruker SMART CCD area detector'
_diffrn_measurement_method       omega
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.065
_diffrn_reflns_av_sigmaI/netI    0.1095
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            15523
_diffrn_reflns_theta_full        28.68
_diffrn_reflns_theta_max         28.68
_diffrn_reflns_theta_min         1.32
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    14.683
_exptl_absorpt_correction_T_max  0.348
_exptl_absorpt_correction_T_min  0.178
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    4.092
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2212
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.05
_refine_diff_density_max         3.031
_refine_diff_density_min         -2.636
_refine_diff_density_rms         0.472
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.931
_refine_ls_matrix_type           full
_refine_ls_number_parameters     579
_refine_ls_number_reflns         8659
_refine_ls_number_restraints     180
_refine_ls_restrained_S_all      0.922
_refine_ls_R_factor_all          0.1138
_refine_ls_R_factor_gt           0.0597
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0642P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1257
_refine_ls_wR_factor_ref         0.1428
_reflns_number_gt                5043
_reflns_number_total             8659
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b316558b.txt
_cod_data_source_block           casrmo
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0642P)^2^] where P=(Fo^2^+2Fc^2^)/3' was changed
to 'calc'. New tag '_refine_ls_weighting_details' was created. The
value of the new tag was set to 'w=1/[\s^2^(Fo^2^)+(0.0642P)^2^]
where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_database_code               7013938