Modulating the hydration behaviour of calcium chloride by lactam complexation.
Perrin, Andrea; Musa, Osama M.; Steed, Jonathan W.; Dalton transactions (Cambridge, England : 2003) 45 (2016) 12181–12187; doi:10.1039/c6dt02296k

data_7039862
_publ_section_title
;
 Modulating the hydration behaviour of calcium chloride by lactam
 complexation.
;
_journal_issue                   30
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12181
_journal_page_last               12187
_journal_paper_doi               10.1039/c6dt02296k
_journal_volume                  45
_journal_year                    2016
_chemical_formula_sum            'C32 H68 Ca4 Cl8 N4 O12'
_chemical_formula_weight         1144.82
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-05-06 deposited with the CCDC.
2016-07-07 downloaded from the CCDC.
;
_cell_angle_alpha                72.942(6)
_cell_angle_beta                 89.180(5)
_cell_angle_gamma                74.421(6)
_cell_formula_units_Z            1
_cell_length_a                   9.2400(6)
_cell_length_b                   9.9217(7)
_cell_length_c                   15.7248(10)
_cell_measurement_reflns_used    2378
_cell_measurement_temperature    120(2)
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_computing_cell_refinement
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
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_computing_data_reduction
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
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_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
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_diffrn_orient_matrix_UB_11      0.0646378000
_diffrn_orient_matrix_UB_12      0.0265005000
_diffrn_orient_matrix_UB_13      -0.0044432000
_diffrn_orient_matrix_UB_21      -0.0458001000
_diffrn_orient_matrix_UB_22      0.0706987000
_diffrn_orient_matrix_UB_23      -0.0014469000
_diffrn_orient_matrix_UB_31      0.0103150000
_diffrn_orient_matrix_UB_32      -0.0188292000
_diffrn_orient_matrix_UB_33      0.0470677000
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0644
_diffrn_reflns_av_unetI/netI     0.1002
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       11
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_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            11341
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.997
_diffrn_reflns_theta_min         2.234
_exptl_absorpt_coefficient_mu    0.866
_exptl_absorpt_correction_T_max  0.955
_exptl_absorpt_correction_T_min  0.838
_exptl_absorpt_correction_type   analytical
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CrysAlisPro, Agilent Technologies,
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Analytical numeric absorption correction using a multifaceted crystal
            model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.436
_exptl_crystal_description       trapezoid
_exptl_crystal_F_000             600
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_exptl_crystal_size_max          0.2903
_exptl_crystal_size_mid          0.2057
_exptl_crystal_size_min          0.0683
_refine_diff_density_max         0.755
_refine_diff_density_min         -0.433
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     293
_refine_ls_number_reflns         5215
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.979
_refine_ls_R_factor_all          0.0887
_refine_ls_R_factor_gt           0.0512
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0308P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0903
_refine_ls_wR_factor_ref         0.1031
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3562
_reflns_number_total             5215
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6dt02296k2.cif
_cod_data_source_block           AP1347
_cod_depositor_comments
'Adding full bibliography for 7039860--7039863.cif.'
_cod_database_code               7039862
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              64830
_solvent_exptl_crystal_recrystallization_method Ethanol