Crystal structure of rubidium methyldiazotate
Grassl, Tobias; Korber, Nikolaus; Acta Crystallographica Section E 73 (2017) 159–161; doi:10.1107/S2056989016020429

data_2242021
_publ_section_title
;
 Crystal structure of rubidium methyldiazotate
;
_journal_coeditor_code           PK2593
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              159
_journal_page_last               161
_journal_paper_doi               10.1107/S2056989016020429
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac          'Rb +, C H3 N2 O -'
_chemical_formula_moiety         'Rb +, C H3 N2 O -'
_chemical_formula_sum            'C H3 N2 O Rb'
_chemical_formula_weight         144.52
_chemical_name_common            'Rubidium methyldiazotate'
_chemical_name_systematic        'Rubidium methyldiazotate'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   difmap
_audit_creation_method
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_cell_angle_alpha                90
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_cell_length_a                   6.86580(10)
_cell_length_b                   8.76140(10)
_cell_length_c                   7.24470(10)
_cell_measurement_reflns_used    8481
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      32.0517
_cell_measurement_theta_min      3.0770
_cell_volume                     397.441(11)
_computing_cell_refinement
;
CrysAlis PRO (Agilent, 2012)
;
_computing_data_collection
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CrysAlis PRO (Agilent, 2012)
;
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CrysAlis PRO (Agilent, 2012)
;
_computing_molecular_graphics
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DIAMOND (Brandenburg & Putz, 2012)
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_computing_publication_material
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<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
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_computing_structure_refinement
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SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
<i>olex2.solve</i> (Bourhis <i>et al.</i>,  2015)
;
_diffrn_ambient_temperature      123.15
_diffrn_detector_area_resol_mean 15.9702
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type
'Agilent SuperNova Dual Source diffractometer with an Eos detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0513
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            13443
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.506
_diffrn_reflns_theta_min         3.444
_exptl_absorpt_coefficient_mu    12.264
_exptl_absorpt_correction_T_max  0.267
_exptl_absorpt_correction_T_min  0.267
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
[CrysAlis PRO (Agilent, 2012) based on expressions derived by
Clark & Reid (1995)]
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.415
_exptl_crystal_description       Block
_exptl_crystal_F_000             272
_exptl_crystal_size_max          0.2864
_exptl_crystal_size_mid          0.1741
_exptl_crystal_size_min          0.1507
_refine_diff_density_max         0.562
_refine_diff_density_min         -0.863
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     58
_refine_ls_number_reflns         1210
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0206
_refine_ls_R_factor_gt           0.0173
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0256P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0412
_refine_ls_wR_factor_ref         0.0416
_reflns_number_gt                1068
_reflns_number_total             1210
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_block           I
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_shelx_hkl_checksum              72421
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