Structuralization of Ca(2+)-Based Metal-Organic Frameworks Prepared via Coordination Replication of Calcium Carbonate.
Sumida, Kenji; Hu, Ming; Furukawa, Shuhei; Kitagawa, Susumu; Inorganic chemistry 55 (2016) 3700–3705; doi:10.1021/acs.inorgchem.6b00397

data_4347605
_publ_section_title
;
 Structuralization of Ca(2+)-Based Metal-Organic Frameworks Prepared via
 Coordination Replication of Calcium Carbonate.
;
_journal_issue                   7
_journal_name_full               'Inorganic chemistry'
_journal_page_first              3700
_journal_page_last               3705
_journal_paper_doi               10.1021/acs.inorgchem.6b00397
_journal_volume                  55
_journal_year                    2016
_chemical_formula_moiety         'C6 H6 Ca O6, H2 O'
_chemical_formula_sum            'C6 H8 Ca O7'
_chemical_formula_weight         232.20
_chemical_melting_point_gt       500
_chemical_name_common            Ca-dhbq
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 108.851(5)
_cell_angle_gamma                90.000(5)
_cell_formula_units_Z            4
_cell_length_a                   14.160(5)
_cell_length_b                   7.271(5)
_cell_length_c                   8.982(5)
_cell_measurement_reflns_used    1517
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.10
_cell_measurement_theta_min      2.40
_cell_volume                     875.2(8)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_molecular_graphics    ORTEP-32
_computing_publication_material  CIFTAB
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 7.111
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.861
_diffrn_measurement_device_type  'Rigaku Saturn 724'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.1070
_diffrn_reflns_av_sigmaI/netI    0.0881
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            4018
_diffrn_reflns_theta_full        25.0
_diffrn_reflns_theta_max         31.1
_diffrn_reflns_theta_min         2.40
_exptl_absorpt_coefficient_mu    0.727
_exptl_absorpt_correction_T_max  0.9856
_exptl_absorpt_correction_T_min  0.9243
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red-brown
_exptl_crystal_density_diffrn    1.762
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block-shaped
_exptl_crystal_F_000             480
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.486
_refine_diff_density_min         -0.543
_refine_diff_density_rms         0.113
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     86
_refine_ls_number_reflns         1306
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0712
_refine_ls_R_factor_gt           0.0520
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0459P)^2^+0.0286P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1088
_refine_ls_wR_factor_ref         0.1187
_reflns_number_gt                1037
_reflns_number_total             1517
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic6b00397_si_002.cif
_cod_data_source_block           shelx
_cod_depositor_comments
;
The following automatic conversions were performed:

data name '_chemical_melting_point' was changed to
'_chemical_melting_point_gt' since the value was specified as 'more
than' ('>') a certain temperature. The value '>500 K' was changed to
'500' -- it should be numeric and without a unit designator.

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               4347605