Bio-inspired synthetic approaches: From hierarchical, hybrid supramolecular assemblies to CaCO3-based microspheres
Schmitt, Wolfgang; Marzec, Bartosz; Zhang, Lei; Zhu, Nian Yong; Dalton Trans.  (2017) –; doi:10.1039/C7DT00914C

data_7042731
_publ_section_title
;
 Bio-inspired synthetic approaches: From hierarchical, hybrid
 supramolecular assemblies to CaCO3-based microspheres
;
_journal_name_full               'Dalton Trans.'
_journal_paper_doi               10.1039/C7DT00914C
_journal_year                    2017
_chemical_formula_moiety         'C13 H21 Ca N O8, H2 O'
_chemical_formula_sum            'C13 H23 Ca N O9'
_chemical_formula_weight         377.40
_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-2016/6
_audit_update_record
;
2017-04-12 deposited with the CCDC.
2017-04-20 downloaded from the CCDC.
;
_cell_angle_alpha                96.66(2)
_cell_angle_beta                 94.77(2)
_cell_angle_gamma                92.07(2)
_cell_formula_units_Z            4
_cell_length_a                   6.2649(10)
_cell_length_b                   8.2062(10)
_cell_length_c                   33.649(6)
_cell_measurement_reflns_used    6602
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.86
_cell_measurement_theta_min      2.45
_cell_volume                     1710.5(5)
_computing_cell_refinement       'Bruker Smart'
_computing_data_collection       'Bruker Smart'
_computing_data_reduction        'Bruker Saint'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker Smart Apex'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0402
_diffrn_reflns_av_unetI/netI     0.0805
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_number            6606
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.865
_diffrn_reflns_theta_min         0.612
_exptl_absorpt_coefficient_mu    0.413
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.466
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Needle
_exptl_crystal_F_000             800
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: H2O/MeOH 1:1 (v/v)'
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.433
_refine_diff_density_min         -0.548
_refine_diff_density_rms         0.119
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     493
_refine_ls_number_reflns         6606
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0677
_refine_ls_R_factor_gt           0.0514
_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^)+(0.0665P)^2^+0.0282P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1191
_refine_ls_wR_factor_ref         0.1316
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5135
_reflns_number_total             6606
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt00914c2.cif
_cod_data_source_block           shelx
_cod_database_code               7042731
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.790
_shelx_estimated_absorpt_t_max   0.980
_shelx_res_checksum              68984