The significance of secondary interactions during alkaline earth-promoted dehydrogenation of dialkylamine-boranes.
Bellham, Peter; Anker, Mathew D.; Hill, Michael S.; Kociok-Köhn, Gabriele; Mahon, Mary F.; Dalton transactions (Cambridge, England : 2003) 45 (2016) 13969–13978; doi:10.1039/c6dt03185d

data_7040291
_publ_section_title
;
 The significance of secondary interactions during alkaline earth-promoted
 dehydrogenation of dialkylamine-boranes.
;
_journal_issue                   35
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13969
_journal_page_last               13978
_journal_paper_doi               10.1039/c6dt03185d
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety         'C37 H66 B2 Ca N4 O'
_chemical_formula_sum            'C37 H66 B2 Ca N4 O'
_chemical_formula_weight         644.63
_chemical_name_systematic        'Compound 9'
_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   mixed
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;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_audit_update_record
;
2016-06-29 deposited with the CCDC.
2016-08-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.9010(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.3115(2)
_cell_length_b                   18.1303(3)
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_cell_measurement_temperature    150(2)
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_cell_measurement_theta_min      2.910
_cell_volume                     4034.95(12)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_reduction
;
 DENZO-SCALEPACK Z. Otwinowski and W. Minor, " 
 Processing of X-ray Diffraction Data Collected in Oscillation Mode ", 
 Methods in Enzymology, Volume 276: Macromolecular Crystallography, 
 part A, p.307-326, 1997,C.W. Carter, Jr. & R. M. Sweet, Eds., Academic Press.
;
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_diffrn_ambient_temperature      150(2)
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_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
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_diffrn_reflns_av_unetI/netI     0.0305
_diffrn_reflns_Laue_measured_fraction_full 0.990
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_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
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_diffrn_reflns_limit_l_min       -23
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_exptl_absorpt_process_details
;
multi-scan from symmetry-related measurements 
Sortav (Blessing 1995)
;
_exptl_crystal_colour            colourless
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_refine_diff_density_min         -0.200
_refine_diff_density_rms         0.039
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         9193
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0562
_refine_ls_R_factor_gt           0.0396
_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^)+(0.0576P)^2^+1.0969P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1030
_refine_ls_wR_factor_ref         0.1145
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7263
_reflns_number_total             9193
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6dt03185d2.cif
_cod_data_source_block           h12msh45
_cod_depositor_comments
'Adding full bibliography for 7040289--7040292.cif.'
_cod_database_code               7040291
_shelxl_version_number           2014-3
_shelx_estimated_absorpt_t_max   0.913
_shelx_estimated_absorpt_t_min   0.881